************************************************************************ *************** 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 08:25:58 2019 Host name : nazare090.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ 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 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.05000000 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 1.0500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000 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: 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.646379 0.000000 1.000000 0.000000 IC 8.646379 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58449.79 MHz ( 1.949675 cm-1) @ Nuclear repulsion energy : 23.333333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.700898 -1.359121 -0.479771 Huckel EHT eigenvalues for symmetry : 2 -0.646007 Huckel EHT eigenvalues for symmetry : 3 -0.646007 Huckel EHT eigenvalues for symmetry : 5 -15.693417 -0.815719 -0.228674 Huckel EHT eigenvalues for symmetry : 6 -0.371393 Huckel EHT eigenvalues for symmetry : 7 -0.371393 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:25:58 2019 Host name : nazare090.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -108.644405097 2.65D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011175 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.943114183 4.00D-01 -2.99D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999128 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.951791222 8.36D-02 -8.68D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003969 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.952323597 1.51D-02 -5.32D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003437 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.952342517 1.55D-03 -1.89D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003533 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.952342704 1.04D-04 -1.87D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003525 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.952342705 7.87D-06 -5.84D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003526 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.952342705 8.80D-07 -5.83D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 8 iterations ! @ Converged SCF energy, gradient: -108.952342704568 8.80D-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 -15.69192692 -1.46153496 -0.62564692 0.80810254 0.88094565 1.76160460 2.78252680 3.86115301 2 B3u -0.60278230 0.87559838 1.86792697 3 B2u -0.60278230 0.87559838 1.86792697 4 B1g 1.76160460 5 B1u -15.68875632 -0.77902211 0.58850767 1.08729520 1.56371034 2.28935177 3.24320361 4.18847432 6 B2g 0.16800662 1.04752809 2.98066728 7 B3g 0.16800662 1.04752809 2.98066728 8 Au 2.28935177 E(LUMO) : 0.16800662 au (symmetry 7) - E(HOMO) : -0.60278230 au (symmetry 2) ------------------------------------------ gap : 0.77078892 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.029 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.952342704568 @ Nuclear repulsion: 23.333333333333 @ Electronic energy: -132.285676037901 @ Final gradient norm: 0.000000880057 Date and time (Linux) : Wed Oct 9 08:25:58 2019 Host name : nazare090.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 -0.0075 -0.0121 -0.2921 -0.3099 -0.0000 0.2870 2 N :s 0.0028 0.6618 0.1981 -1.1256 -1.3614 -0.0000 0.7225 3 N :s 0.0002 -0.1912 0.2244 1.1472 1.8399 0.0000 -0.9514 4 N :pz -0.0021 -0.3162 0.6698 0.4818 -0.6275 0.0000 -0.5215 5 N :pz 0.0014 0.1098 -0.0961 -1.0387 0.7865 -0.0000 0.7871 6 N :dxx -0.0008 -0.0059 0.0030 -0.0450 -0.0953 0.3276 0.3770 7 N :dyy -0.0008 -0.0059 0.0030 -0.0450 -0.0953 -0.3276 0.3770 8 N :dzz -0.0004 0.0184 -0.0181 -0.1097 -0.0962 -0.0000 -0.3256 Orbital 8 1 N :s 0.3242 2 N :s 2.5351 3 N :s -0.6245 4 N :pz -0.1955 5 N :pz 0.1310 6 N :dxx -0.4802 7 N :dyy -0.4802 8 N :dzz -0.6202 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6279 -0.9539 0.4173 2 N :px -0.0304 1.0613 -0.2585 3 N :dxz -0.0471 0.1031 0.5955 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6279 -0.9539 0.4173 2 N :py -0.0304 1.0613 -0.2585 3 N :dyz -0.0471 0.1031 0.5955 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6551 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7078 0.0030 0.0197 -0.2189 -0.6650 -0.0000 -0.1534 2 N :s 0.0033 0.6567 -0.3571 -0.5965 -2.7082 -0.0000 -0.6980 3 N :s -0.0017 0.0563 -3.4350 1.8881 8.0477 0.0000 -2.4617 4 N :pz -0.0030 0.3163 0.1109 -1.0089 0.4158 -0.0000 1.5983 5 N :pz 0.0019 -0.0384 2.4743 0.3233 -3.0818 -0.0000 0.8061 6 N :dxx -0.0007 0.0022 0.0035 -0.0107 -0.1566 -0.3869 0.2798 7 N :dyy -0.0007 0.0022 0.0035 -0.0107 -0.1566 0.3869 0.2798 8 N :dzz 0.0002 -0.0098 -0.0452 -0.2129 0.0029 0.0000 -0.7722 Orbital 8 1 N :s -0.1129 2 N :s 1.1017 3 N :s 3.2731 4 N :pz 0.5749 5 N :pz -1.4785 6 N :dxx -0.6441 7 N :dyy -0.6441 8 N :dzz -0.6982 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6337 1.0795 -0.3308 2 N :px 0.3729 -1.6478 -0.3026 3 N :dxz 0.0131 0.0637 1.0892 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6337 1.0795 -0.3308 2 N :py 0.3729 -1.6478 -0.3026 3 N :dyz 0.0131 0.0637 1.0892 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7738 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 08:25:58 2019 Host name : nazare090.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -109.2736759950893770 Iter. 1: Coupled cluster CC2 energy : -109.2734949061294429 Iter. 2: Coupled cluster CC2 energy : -109.2785562201303691 Iter. 3: Coupled cluster CC2 energy : -109.2792385566138904 Iter. 4: Coupled cluster CC2 energy : -109.2792258123759552 Iter. 5: Coupled cluster CC2 energy : -109.2792282935553487 Iter. 6: Coupled cluster CC2 energy : -109.2792286647827069 Iter. 7: Coupled cluster CC2 energy : -109.2792286620850319 CC2 energy converged to within 0.10D-07 is -109.279228662085 Final 2-norm of the CC vector function: 3.10913911D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9523427046 Total MP2 energy: -109.2736759951 Total CC2 energy: -109.2792286621 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9391011597 25.5542424697 2 1.0095418503 27.4710311649 3 1.0551439108 28.7119263543 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.340127502343464 @@ 1 2 -108.269686811771294 @@ 1 3 -108.224084751257934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1583 % Double Excitation Contribution : 6.8417 % ||T1||/||T2|| : 3.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.942684 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | -0.061134 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.127075 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.127080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.193037 Printed all double excitations greater than 0.052313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9751 % Double Excitation Contribution : 4.0249 % ||T1||/||T2|| : 4.8832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.927390 | | 2 2 | 1 1 | 16 | | 0.211649 | | 3 3 | 1 1 | 18 | | 0.211648 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 30 14 | 1332 | -0.050732 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.093161 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.093161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7919 % Double Excitation Contribution : 6.2081 % ||T1||/||T2|| : 3.8869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.856575 | | 2 2 | 1 1 | 16 | | -0.283836 | | 3 3 | 1 1 | 18 | | -0.283830 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.052476 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.052472 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.051101 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.096194 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.096195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193692 Printed all double excitations greater than 0.049832 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8814520720 23.9855309947 2 0.9694519761 26.3801301950 3 0.9936170899 27.0376963900 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.397776590053269 @@ 1 2 -108.309776685977496 @@ 1 3 -108.285611572216482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7570 % Double Excitation Contribution (+/-): 0.3808 % / 0.8622 % ||T1||/||T2|| : 8.9134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.243391 | | 1 1 | 2 3 | 12 | | 0.289106 | | 5 5 | 1 2 | 26 | | 0.896847 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 987 | -0.022302 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.030625 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.043411 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.030625 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.043411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7261 % Double Excitation Contribution (+/-): 0.4720 % / 0.8019 % ||T1||/||T2|| : 8.8034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.734959 | | 1 1 | 2 3 | 12 | | 0.504830 | | 2 2 | 1 1 | 16 | | 0.290460 | | 3 3 | 1 1 | 18 | | 0.290453 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.029659 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.029659 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035819 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.024909 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035819 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.024909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4570 % Double Excitation Contribution (+/-): 0.9427 % / 1.6002 % ||T1||/||T2|| : 6.1906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.622171 | | 1 1 | 2 3 | 12 | | -0.622699 | | 5 5 | 1 2 | 26 | | 0.368067 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.045066 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.054466 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.045065 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.054463 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.033831 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.036810 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.033831 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.036810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031894 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5302584862 14.4290673987 2 1.0141101230 27.5953401868 3 1.0639443510 28.9513985136 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.748970175879535 @@ 2 2 -108.265118539133653 @@ 2 3 -108.215284311066853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7281 % Double Excitation Contribution : 7.2719 % ||T1||/||T2|| : 3.5709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.955222 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.060967 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.160760 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.128403 | | 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.062057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3762 % Double Excitation Contribution : 5.6238 % ||T1||/||T2|| : 4.0965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.969280 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.061054 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.052908 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.079055 | | 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.065383 | | 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.052536 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.090294 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.090486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.194295 Printed all double excitations greater than 0.047429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1540 % Double Excitation Contribution : 1.8460 % ||T1||/||T2|| : 7.2919 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 | 7 | | 0.979340 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.048988 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.031136 | | 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.029289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198145 Printed all double excitations greater than 0.027173 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4274232615 11.6307785890 2 0.9894592835 26.9245567246 3 1.0215729785 27.7984148154 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.851805400584936 @@ 2 2 -108.289769378541550 @@ 2 3 -108.257655683623170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5029 % Double Excitation Contribution (+/-): 0.3872 % / 1.1099 % ||T1||/||T2|| : 8.1115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.983498 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.042578 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.042549 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.057541 | | 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.029275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3812 % Double Excitation Contribution (+/-): 0.5084 % / 1.1104 % ||T1||/||T2|| : 7.7957 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 | 7 | | -0.319804 | | 1 2 | 2 1 | 8 | | -0.223959 | | 2 1 | 1 3 | 5 | | -0.905193 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | 0.035884 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | 0.029111 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.031579 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.027008 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.031857 | | 2 5 5 1 | 2 1 2 3 | 20 13 | (+) 980 | -0.025499 | | 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.026461 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.040481 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.039988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3424 % Double Excitation Contribution (+/-): 0.1581 % / 0.4995 % ||T1||/||T2|| : 12.2907 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 | 7 | | 0.917994 | | 2 1 | 1 3 | 5 | | -0.355566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 5 3 1 | 6 5 | (-) 78 | 0.003301 | | 2 1 1 1 | 2 5 2 2 | 4 10 | (-) 166 | 0.004596 | | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.008841 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | -0.006612 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.014212 | | 2 1 1 1 | 2 5 1 3 | 2 15 | (+) 254 | 0.005003 | | 2 1 1 1 | 2 5 1 3 | 2 15 | (-) 254 | 0.008660 | | 1 1 2 1 | 1 5 1 1 | 7 5 | (+) 79 | -0.004069 | | 1 1 2 1 | 3 1 1 2 | 9 6 | (-) 99 | -0.005287 | | 1 1 2 1 | 4 3 1 2 | 10 8 | (-) 136 | -0.003775 | | 1 1 2 1 | 1 4 1 2 | 7 9 | (+) 151 | -0.004128 | | 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.005067 | | 1 1 2 1 | 3 5 1 2 | 9 10 | (-) 171 | -0.004570 | | 1 1 2 1 | 1 5 1 3 | 7 15 | (-) 259 | 0.004701 | | 4 1 3 1 | 1 1 1 3 | 12 11 | (-) 192 | 0.007985 | | 4 1 3 1 | 1 3 1 3 | 12 13 | (+) 228 | 0.007612 | | 4 1 3 1 | 1 5 1 3 | 12 15 | (-) 264 | -0.005684 | | 6 1 5 1 | 1 5 2 1 | 16 5 | (+) 88 | -0.003782 | | 6 1 5 1 | 2 3 1 2 | 14 8 | (-) 140 | -0.006177 | | 6 1 5 1 | 3 3 1 2 | 15 8 | (+) 141 | 0.003300 | | 6 1 5 1 | 2 4 2 2 | 17 9 | (+) 161 | 0.005392 | | 6 1 5 1 | 2 4 2 2 | 17 9 | (-) 161 | 0.007090 | | 6 1 5 1 | 1 1 1 3 | 13 11 | (-) 193 | 0.003939 | | 6 1 5 1 | 2 1 1 3 | 14 11 | (-) 194 | -0.003629 | | 6 1 5 1 | 3 1 2 3 | 18 11 | (-) 198 | 0.012814 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | 0.009625 | | 6 1 5 1 | 3 2 1 3 | 15 12 | (+) 213 | -0.006412 | | 6 1 5 1 | 1 2 2 3 | 16 12 | (+) 214 | -0.003559 | | 6 1 5 1 | 1 2 2 3 | 16 12 | (-) 214 | 0.005145 | | 6 1 5 1 | 2 5 1 3 | 14 15 | (+) 266 | -0.005279 | | 1 2 2 2 | 1 2 1 1 | 7 17 | (-) 295 | -0.004342 | | 1 2 2 2 | 3 2 1 1 | 9 17 | (+) 297 | 0.003973 | | 6 2 5 2 | 3 1 1 1 | 15 16 | (+) 285 | 0.003997 | | 2 5 1 5 | 1 1 3 1 | 5 20 | (+) 347 | 0.005003 | | 2 5 1 5 | 1 1 3 1 | 5 20 | (-) 347 | 0.008660 | | 2 5 1 5 | 1 2 2 2 | 3 27 | (+) 471 | 0.006095 | | 2 5 1 5 | 1 2 2 2 | 3 27 | (-) 471 | 0.013168 | | 1 5 2 5 | 4 1 1 1 | 10 20 | (-) 352 | 0.004701 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.014676 | | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.006805 | | 1 5 2 5 | 2 4 1 2 | 8 29 | (+) 512 | 0.003720 | | 6 5 5 5 | 3 1 1 1 | 15 20 | (+) 357 | -0.005279 | | 6 5 5 5 | 3 1 1 1 | 15 20 | (-) 357 | -0.006470 | | 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | -0.014480 | | 6 5 5 5 | 2 2 1 2 | 14 27 | (+) 482 | 0.003322 | | 6 5 5 5 | 2 2 1 2 | 14 27 | (-) 482 | 0.003793 | | 6 5 5 5 | 1 3 2 2 | 16 28 | (-) 502 | 0.003474 | | 8 3 5 1 | 1 1 1 2 | 8 3 | (-) 584 | 0.003629 | | 3 4 2 2 | 2 1 1 1 | 5 7 | (-) 617 | 0.003377 | | 2 4 3 2 | 1 1 1 1 | 6 7 | (-) 618 | 0.003602 | | 2 4 3 2 | 2 1 1 1 | 7 7 | (-) 619 | 0.005254 | | 8 4 5 2 | 1 1 1 1 | 8 7 | (-) 620 | 0.005742 | | 4 1 1 3 | 1 1 1 1 | 1 8 | (-) 622 | -0.006040 | | 3 1 2 3 | 2 2 1 1 | 5 9 | (+) 635 | 0.003981 | | 2 1 3 3 | 2 1 1 1 | 7 8 | (+) 628 | -0.009973 | | 2 1 3 3 | 2 1 1 1 | 7 8 | (-) 628 | 0.011183 | | 2 1 3 3 | 2 3 1 1 | 7 10 | (-) 646 | -0.003942 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | 0.012200 | | 8 1 5 3 | 1 5 1 1 | 8 12 | (+) 665 | 0.004038 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.011513 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (+) 944 | 0.009236 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.008174 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.009422 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.009938 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (+) 947 | -0.003541 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.004761 | | 6 5 1 1 | 1 2 1 3 | 1 14 | (+) 981 | -0.003858 | | 6 5 1 1 | 1 2 1 3 | 1 14 | (-) 981 | 0.004165 | | 6 5 1 1 | 2 4 1 3 | 2 16 | (-) 1022 | 0.003674 | | 6 5 1 1 | 2 5 2 3 | 5 17 | (-) 1045 | -0.010200 | | 6 5 1 1 | 2 5 3 3 | 8 17 | (+) 1048 | 0.010245 | | 6 5 1 1 | 2 5 3 3 | 8 17 | (-) 1048 | -0.010935 | | 5 5 2 1 | 3 1 1 2 | 12 7 | (-) 852 | 0.007285 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.011220 | | 5 5 2 1 | 3 1 1 3 | 12 13 | (-) 972 | -0.004992 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.015003 | | 2 5 5 1 | 2 1 1 3 | 18 13 | (-) 978 | 0.004774 | | 2 5 5 1 | 2 1 2 3 | 20 13 | (+) 980 | -0.011186 | | 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.011930 | | 2 5 5 1 | 1 4 2 3 | 19 16 | (-) 1039 | -0.007296 | | 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | 0.003658 | | 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | -0.003685 | | 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | 0.004816 | | 6 6 1 2 | 2 2 3 1 | 8 20 | (+) 1108 | 0.003360 | | 5 6 2 2 | 4 2 1 1 | 13 20 | (-) 1113 | 0.009095 | | 8 6 3 2 | 1 2 1 1 | 16 20 | (+) 1116 | -0.009077 | | 8 6 3 2 | 1 2 1 1 | 16 20 | (-) 1116 | 0.010404 | | 6 7 1 3 | 1 3 1 1 | 1 24 | (-) 1181 | 0.006079 | | 6 7 1 3 | 2 3 1 1 | 2 24 | (-) 1182 | 0.003261 | | 6 7 1 3 | 1 3 2 1 | 4 24 | (+) 1184 | -0.006078 | | 6 7 1 3 | 1 3 2 1 | 4 24 | (-) 1184 | 0.006576 | | 6 7 1 3 | 2 3 2 1 | 5 24 | (+) 1185 | -0.003253 | | 8 7 3 3 | 1 2 1 1 | 16 23 | (+) 1176 | 0.003265 | | 8 7 3 3 | 1 2 1 1 | 16 23 | (-) 1176 | -0.005056 | | 2 7 5 3 | 2 1 1 1 | 18 22 | (-) 1158 | -0.004553 | | 6 1 1 5 | 3 3 2 2 | 6 32 | (-) 1346 | -0.008271 | | 6 1 1 5 | 2 4 1 2 | 2 33 | (-) 1362 | -0.004588 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | -0.005328 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.014081 | | 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.004123 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.015340 | | 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.004439 | | 8 1 3 5 | 1 5 1 2 | 16 34 | (-) 1396 | 0.005038 | | 2 1 5 5 | 2 3 2 1 | 20 27 | (-) 1260 | 0.004553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.003244 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5302584862 14.4290673987 2 1.0141101230 27.5953401868 3 1.0639443510 28.9513985136 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.748970175879535 @@ 3 2 -108.265118539133638 @@ 3 3 -108.215284311066853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7281 % Double Excitation Contribution : 7.2719 % ||T1||/||T2|| : 3.5709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.955222 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.060967 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.128403 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.160760 | | 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.062057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3762 % Double Excitation Contribution : 5.6238 % ||T1||/||T2|| : 4.0965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.969280 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.052908 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.061054 | | 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.065383 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.079055 | | 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.052536 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.090486 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.090294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.194295 Printed all double excitations greater than 0.047429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1540 % Double Excitation Contribution : 1.8460 % ||T1||/||T2|| : 7.2919 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 | 8 | | 0.979340 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.048988 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.031136 | | 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.029289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198145 Printed all double excitations greater than 0.027173 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4274232615 11.6307785890 2 0.9894592835 26.9245567246 3 1.0215729785 27.7984148154 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.851805400584936 @@ 3 2 -108.289769378541536 @@ 3 3 -108.257655683623170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5029 % Double Excitation Contribution (+/-): 0.3872 % / 1.1099 % ||T1||/||T2|| : 8.1115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.983498 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.057541 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.042578 | | 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.029275 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.042549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3812 % Double Excitation Contribution (+/-): 0.5084 % / 1.1104 % ||T1||/||T2|| : 7.7957 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 | 8 | | -0.319804 | | 1 3 | 2 1 | 9 | | -0.223959 | | 3 1 | 1 3 | 5 | | -0.905193 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | 0.035884 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | 0.029111 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.027008 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.031579 | | 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.026461 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.031857 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.039988 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.040481 | | 4 6 5 1 | 1 2 1 3 | 10 8 | (+) 1487 | 0.025499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3424 % Double Excitation Contribution (+/-): 0.1581 % / 0.4995 % ||T1||/||T2|| : 12.2907 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 | 8 | | 0.917994 | | 3 1 | 1 3 | 5 | | -0.355566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 4 10 | (-) 166 | 0.004596 | | 3 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.006470 | | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.008841 | | 4 1 2 1 | 1 4 1 2 | 7 9 | (+) 151 | -0.004128 | | 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.005067 | | 4 1 2 1 | 1 3 1 3 | 7 13 | (-) 223 | 0.007985 | | 4 1 2 1 | 1 5 1 3 | 7 15 | (+) 259 | 0.007612 | | 1 1 3 1 | 1 5 1 1 | 8 5 | (-) 80 | 0.003301 | | 1 1 3 1 | 2 5 1 1 | 9 5 | (+) 81 | -0.004069 | | 1 1 3 1 | 2 1 1 2 | 9 6 | (-) 99 | -0.005287 | | 1 1 3 1 | 3 3 1 2 | 10 8 | (-) 136 | -0.003775 | | 1 1 3 1 | 4 5 1 2 | 11 10 | (-) 173 | -0.004570 | | 1 1 3 1 | 5 1 1 3 | 12 11 | (+) 192 | 0.005003 | | 1 1 3 1 | 5 1 1 3 | 12 11 | (-) 192 | 0.008660 | | 1 1 3 1 | 1 3 1 3 | 8 13 | (-) 224 | 0.003939 | | 1 1 3 1 | 2 3 1 3 | 9 13 | (-) 225 | 0.003629 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | 0.009625 | | 1 1 3 1 | 3 4 1 3 | 10 14 | (+) 244 | -0.006412 | | 1 1 3 1 | 4 4 1 3 | 11 14 | (+) 245 | -0.003559 | | 1 1 3 1 | 4 4 1 3 | 11 14 | (-) 245 | 0.005145 | | 7 1 5 1 | 1 5 2 1 | 16 5 | (+) 88 | -0.003782 | | 7 1 5 1 | 1 3 2 2 | 16 8 | (-) 142 | -0.006177 | | 7 1 5 1 | 2 3 2 2 | 17 8 | (+) 143 | 0.003300 | | 7 1 5 1 | 2 4 2 2 | 17 9 | (+) 161 | 0.005392 | | 7 1 5 1 | 2 4 2 2 | 17 9 | (-) 161 | 0.007090 | | 7 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.004701 | | 7 1 5 1 | 1 3 1 3 | 13 13 | (-) 229 | 0.012814 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.014212 | | 3 2 1 2 | 2 2 1 1 | 2 17 | (-) 290 | -0.004701 | | 1 2 3 2 | 2 2 1 1 | 9 17 | (-) 297 | 0.005684 | | 7 2 5 2 | 3 1 1 1 | 15 16 | (+) 285 | -0.005003 | | 7 2 5 2 | 3 1 1 1 | 15 16 | (-) 285 | -0.008660 | | 3 3 1 3 | 2 2 2 1 | 4 19 | (-) 328 | -0.004342 | | 1 3 3 3 | 3 1 1 1 | 10 18 | (+) 316 | 0.003997 | | 3 5 1 5 | 1 2 2 2 | 3 27 | (+) 471 | 0.006095 | | 3 5 1 5 | 1 2 2 2 | 3 27 | (-) 471 | 0.013168 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.014676 | | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.006805 | | 1 5 3 5 | 3 4 1 2 | 10 29 | (+) 514 | 0.003720 | | 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | -0.014480 | | 7 5 5 5 | 1 2 2 2 | 16 27 | (+) 484 | 0.003322 | | 7 5 5 5 | 1 2 2 2 | 16 27 | (-) 484 | 0.003793 | | 7 5 5 5 | 1 3 2 2 | 16 28 | (-) 502 | 0.003474 | | 2 2 3 1 | 2 1 1 2 | 7 3 | (-) 583 | 0.003629 | | 4 1 1 2 | 1 2 3 1 | 3 8 | (+) 624 | 0.005279 | | 3 1 2 2 | 2 5 1 1 | 5 11 | (-) 653 | 0.003377 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | 0.012200 | | 2 1 3 2 | 1 5 1 1 | 6 11 | (-) 654 | 0.003602 | | 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | 0.006612 | | 2 1 3 2 | 2 5 1 1 | 7 11 | (-) 655 | 0.005742 | | 8 1 5 2 | 1 2 1 1 | 8 8 | (+) 629 | 0.004038 | | 8 1 5 2 | 1 5 2 1 | 9 11 | (+) 657 | -0.005279 | | 8 1 5 2 | 1 5 2 1 | 9 11 | (-) 657 | 0.006040 | | 4 4 1 3 | 1 1 1 1 | 1 12 | (+) 658 | -0.003973 | | 4 4 1 3 | 1 1 3 1 | 3 12 | (-) 660 | 0.005254 | | 2 4 3 3 | 2 1 1 1 | 7 12 | (+) 664 | -0.009973 | | 2 4 3 3 | 2 1 1 1 | 7 12 | (-) 664 | 0.011183 | | 3 6 2 5 | 2 1 1 1 | 5 13 | (+) 671 | 0.003981 | | 2 6 3 5 | 2 2 1 1 | 7 14 | (-) 682 | -0.003942 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.009938 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.004761 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.011513 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (+) 947 | 0.009236 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.008174 | | 7 5 1 1 | 1 2 1 3 | 1 14 | (-) 981 | 0.004774 | | 7 5 1 1 | 2 4 1 3 | 2 16 | (-) 1022 | 0.003674 | | 5 5 3 1 | 2 1 1 2 | 12 7 | (-) 852 | 0.007285 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.011220 | | 5 5 3 1 | 2 1 1 3 | 12 13 | (-) 972 | -0.004992 | | 5 5 3 1 | 6 5 1 3 | 16 17 | (-) 1056 | 0.004553 | | 5 5 3 1 | 3 6 1 3 | 13 18 | (-) 1073 | -0.007296 | | 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.011930 | | 3 5 5 1 | 2 1 1 3 | 18 13 | (-) 978 | 0.004165 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.015003 | | 3 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | -0.010935 | | 7 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | -0.010200 | | 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | 0.004816 | | 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | 0.003658 | | 7 7 1 3 | 2 1 1 1 | 2 22 | (+) 1142 | 0.003360 | | 7 7 1 3 | 1 1 3 1 | 7 22 | (-) 1147 | 0.010404 | | 8 7 2 3 | 1 1 1 1 | 10 22 | (-) 1150 | 0.009095 | | 5 7 3 3 | 2 3 1 1 | 12 24 | (-) 1192 | 0.004553 | | 7 1 1 5 | 3 3 2 2 | 6 32 | (-) 1346 | -0.008271 | | 7 1 1 5 | 2 4 1 2 | 2 33 | (-) 1362 | -0.004588 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | -0.005328 | | 8 1 2 5 | 1 1 1 1 | 10 25 | (+) 1210 | 0.003265 | | 8 1 2 5 | 1 1 1 1 | 10 25 | (-) 1210 | -0.005056 | | 5 1 3 5 | 5 1 1 1 | 15 25 | (-) 1215 | 0.006576 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.015340 | | 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.004439 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.014081 | | 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.004123 | | 5 1 3 5 | 6 5 1 2 | 16 34 | (-) 1396 | 0.005038 | | 3 1 5 5 | 2 1 1 1 | 18 25 | (-) 1218 | 0.006079 | | 3 1 5 5 | 1 1 2 1 | 19 25 | (-) 1219 | 0.003261 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.009422 | | 8 6 1 1 | 1 1 2 3 | 2 7 | (+) 1468 | 0.003541 | | 4 6 5 1 | 1 2 1 3 | 10 8 | (+) 1487 | 0.011186 | | 4 6 5 1 | 1 2 2 3 | 11 8 | (+) 1488 | 0.003858 | | 8 5 1 2 | 1 4 2 1 | 2 13 | (+) 1534 | 0.006078 | | 6 5 3 2 | 3 3 1 1 | 9 12 | (+) 1530 | -0.010245 | | 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | 0.003685 | | 4 5 5 2 | 1 3 2 1 | 11 12 | (+) 1532 | 0.009077 | | 4 5 5 2 | 1 5 2 1 | 11 14 | (+) 1554 | 0.003253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.003244 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0679063006 29.0592086466 2 1.0715421071 29.1581439730 3 1.5216137773 41.4052171144 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.211322361456695 @@ 4 2 -108.207686555000180 @@ 4 3 -107.757614884743575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1851 % Double Excitation Contribution : 4.8149 % ||T1||/||T2|| : 4.4462 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 | 6 | | 0.689512 | | 3 2 | 1 1 | 4 | | 0.689564 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.063604 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.053778 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.064135 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.055059 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.063600 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.055055 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.064129 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.053772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6936 % Double Excitation Contribution : 4.3064 % ||T1||/||T2|| : 4.7140 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 | 6 | | -0.691402 | | 3 2 | 1 1 | 4 | | 0.691469 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.055324 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.054022 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.057601 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.055324 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.055316 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.055320 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.057594 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.054016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8269 % Double Excitation Contribution : 94.1731 % ||T1||/||T2|| : 0.2487 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 | 6 | | 0.076806 | | 2 3 | 2 1 | 7 | | 0.152403 | | 3 2 | 1 1 | 4 | | 0.076810 | | 3 2 | 2 1 | 5 | | 0.152409 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.520914 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.446075 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.521634 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.445311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.048278 Printed all double excitations greater than 0.194086 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 6 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 1.0478371225 28.5130985293 2 1.0715467552 29.1582704539 3 1.5239752731 41.4694766822 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.231391539605497 @@ 4 2 -108.207681906913322 @@ 4 3 -107.755253389006171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9014 % Double Excitation Contribution (+/-): 0.1669 % / 0.9317 % ||T1||/||T2|| : 9.4882 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 | 6 | | 0.702956 | | 3 2 | 1 1 | 4 | | 0.702957 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.026605 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.023553 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.028748 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.022479 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.026605 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.022480 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.028747 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.023552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6879 % Double Excitation Contribution (+/-): 0.1769 % / 1.1352 % ||T1||/||T2|| : 8.6727 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 | 6 | | -0.702171 | | 3 2 | 1 1 | 4 | | 0.702172 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.032443 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.023962 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.032713 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.023729 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.032443 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.023729 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.032712 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.023961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0113 % Double Excitation Contribution (+/-): 0.0310 % / 81.9576 % ||T1||/||T2|| : 0.4687 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 | 6 | | 0.134345 | | 2 3 | 2 1 | 7 | | 0.268263 | | 3 2 | 1 1 | 4 | | -0.134406 | | 3 2 | 2 1 | 5 | | -0.268392 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.521164 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.371401 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.521869 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.370072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.084879 Printed all double excitations greater than 0.181095 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4015677317 10.9272138344 2 0.6108580004 16.6222917470 3 0.8107185942 22.0607751517 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.877660930355120 @@ 5 2 -108.668370661669755 @@ 5 3 -108.468510067928975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1139 % Double Excitation Contribution : 1.8861 % ||T1||/||T2|| : 7.2125 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 | 19 | | -0.696223 | | 7 3 | 1 1 | 22 | | 0.696223 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.031188 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.033278 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.033278 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.031188 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.031676 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.034711 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.031676 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.034711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198105 Printed all double excitations greater than 0.027467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8550 % Double Excitation Contribution : 2.1450 % ||T1||/||T2|| : 6.7542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 14 | | 0.202313 | | 6 2 | 1 1 | 19 | | 0.666228 | | 7 3 | 1 1 | 22 | | 0.666228 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.031276 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.032937 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.032937 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.031276 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.035006 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.032530 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.035006 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.032530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197843 Printed all double excitations greater than 0.029292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2605 % Double Excitation Contribution : 4.7395 % ||T1||/||T2|| : 4.4832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.963161 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.060757 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.063269 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.095584 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.095584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195203 Printed all double excitations greater than 0.043541 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2945598729 8.0153818741 2 0.3395875870 9.2406483026 3 0.7597340167 20.6734142248 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.984668789193037 @@ 5 2 -108.939641075092268 @@ 5 3 -108.519494645421901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5940 % Double Excitation Contribution (+/-): 0.1328 % / 0.2732 % ||T1||/||T2|| : 15.6621 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 | 19 | | 0.696316 | | 7 3 | 1 1 | 22 | | 0.696316 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005967 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005565 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.005967 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005565 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003502 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003502 | | 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002603 | | 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002603 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003511 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003511 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003697 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002929 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003906 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011854 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004807 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010227 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.004959 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002601 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002965 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005058 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002676 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003153 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.002823 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.002642 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004925 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006726 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003203 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003081 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003697 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002929 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003906 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | 0.002601 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002965 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.002823 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.002642 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004925 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006726 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010981 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.005167 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010227 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003047 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003081 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003203 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010306 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.004959 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011854 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004807 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005058 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.002676 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003153 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004975 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003732 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004975 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003732 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002778 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009096 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003205 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009096 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004343 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003392 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002810 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003395 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003877 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004849 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005050 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005050 | | 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.002913 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002873 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.004058 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006511 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.002659 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003543 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004401 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002643 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003874 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.007785 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002740 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002705 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002934 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008905 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008905 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.003146 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002581 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002934 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008038 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003762 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009096 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002778 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009096 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003205 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004343 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003392 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002810 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005050 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003395 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003877 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004849 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.005050 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002934 | | 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002913 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002873 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.004058 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006511 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003874 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.007785 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003543 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004401 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.002705 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.002659 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002643 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008905 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.002740 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002934 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008038 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008905 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.003146 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002581 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003762 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002929 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002929 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.005167 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010981 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003047 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.002549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5722 % Double Excitation Contribution (+/-): 0.1059 % / 0.3218 % ||T1||/||T2|| : 15.2571 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 | 19 | | 0.698549 | | 7 3 | 1 1 | 22 | | -0.698549 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005788 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005805 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005788 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005805 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003102 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003102 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003610 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003610 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003779 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003217 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003916 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012050 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004878 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.005438 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012113 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.002891 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003113 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004781 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002946 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003206 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.002857 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.002775 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005157 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006716 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003286 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.012906 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003455 | | 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.002915 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003779 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003217 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.003916 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003113 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.002857 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.002775 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005157 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006716 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.012906 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.002915 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009834 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.005438 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003329 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003455 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003286 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006018 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012113 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012050 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | 0.004878 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.002891 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004781 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002946 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003206 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004820 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003717 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004820 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003717 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002881 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009138 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003316 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003706 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004558 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003533 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002817 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003439 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003942 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004914 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.004860 | | 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.002881 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003013 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.004072 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006629 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004879 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.003776 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.002827 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003423 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004815 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002618 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003873 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008734 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003062 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002771 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003834 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008617 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.003227 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.002986 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003946 | | 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.002796 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003717 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003706 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002881 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009138 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003316 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.004558 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003533 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.002817 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003439 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.003942 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004914 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004860 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002986 | | 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | 0.002881 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.003013 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004879 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.004072 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006629 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.003776 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003946 | | 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.002796 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003873 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008734 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003423 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004815 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.002827 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.002618 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003062 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002771 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003834 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008617 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | -0.003227 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003717 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004570 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.004785 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002707 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004301 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004712 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004570 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.004785 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002707 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009834 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003329 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.006018 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004301 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199572 Printed all double excitations greater than 0.002616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6047 % Double Excitation Contribution (+/-): 0.4537 % / 0.9416 % ||T1||/||T2|| : 8.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.978154 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045660 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045660 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.033105 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.033105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023625 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3488642091 9.4930780311 2 0.8779641305 23.8906192772 3 1.0733639219 29.2077180754 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.930364452976846 @@ 6 2 -108.401264531600773 @@ 6 3 -108.205864740205101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6204 % Double Excitation Contribution : 4.3796 % ||T1||/||T2|| : 4.6726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.970036 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.060507 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.117713 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2324 % Double Excitation Contribution : 2.7676 % ||T1||/||T2|| : 5.9273 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 | 10 | | 0.974781 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.046870 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.034017 | | 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.041020 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.054050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2012 % Double Excitation Contribution : 10.7988 % ||T1||/||T2|| : 2.8741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.282207 | | 6 1 | 1 2 | 4 | | 0.875513 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.221131 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.132491 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.090424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.188893 Printed all double excitations greater than 0.065723 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2981024794 8.1117811006 2 0.8385058130 22.8169038412 3 1.0414601438 28.3395721129 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.981126182695007 @@ 6 2 -108.440722849036320 @@ 6 3 -108.237768518262897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9051 % Double Excitation Contribution (+/-): 0.3312 % / 0.7638 % ||T1||/||T2|| : 9.5043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.986068 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.021616 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034423 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046090 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3127 % Double Excitation Contribution (+/-): 0.1685 % / 0.5187 % ||T1||/||T2|| : 12.0210 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 | 10 | | 0.956740 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 6 1 2 1 | 12 12 | (-) 386 | -0.017850 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.018376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4420 % Double Excitation Contribution (+/-): 0.2342 % / 1.3238 % ||T1||/||T2|| : 7.9488 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 | 10 | | 0.209614 | | 6 1 | 1 2 | 4 | | 0.925207 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.057607 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.043176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024964 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3488642091 9.4930780311 2 0.8779641305 23.8906192772 3 1.0733639219 29.2077180754 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.930364452976846 @@ 7 2 -108.401264531600788 @@ 7 3 -108.205864740205101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6204 % Double Excitation Contribution : 4.3796 % ||T1||/||T2|| : 4.6726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.970036 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.060507 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.117713 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2324 % Double Excitation Contribution : 2.7676 % ||T1||/||T2|| : 5.9273 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 | 11 | | 0.974781 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.046870 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.034017 | | 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.041020 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.054050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2012 % Double Excitation Contribution : 10.7988 % ||T1||/||T2|| : 2.8741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.282207 | | 7 1 | 1 2 | 4 | | 0.875513 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.221131 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.132491 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.090424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.188893 Printed all double excitations greater than 0.065723 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2981024794 8.1117811006 2 0.8385058130 22.8169038412 3 1.0414601438 28.3395721129 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.981126182695007 @@ 7 2 -108.440722849036334 @@ 7 3 -108.237768518262897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9051 % Double Excitation Contribution (+/-): 0.3312 % / 0.7638 % ||T1||/||T2|| : 9.5043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.986068 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.021616 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034423 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034336 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3127 % Double Excitation Contribution (+/-): 0.1685 % / 0.5187 % ||T1||/||T2|| : 12.0210 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 | 11 | | 0.956740 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 3 3 1 1 | 27 10 | (-) 333 | -0.017850 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.018376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4420 % Double Excitation Contribution (+/-): 0.2342 % / 1.3238 % ||T1||/||T2|| : 7.9488 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 | 11 | | 0.209614 | | 7 1 | 1 2 | 4 | | 0.925207 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.057607 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.043176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024964 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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. 5 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3805202531 10.3544828062 2 0.4015676328 10.9272111434 3 1.2336547584 33.5694536130 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.898708409006730 @@ 8 2 -108.877661029247150 @@ 8 3 -108.045573903694830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5118 % Double Excitation Contribution : 1.4882 % ||T1||/||T2|| : 8.1360 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 | 7 | | -0.696585 | | 7 2 | 1 1 | 4 | | 0.696593 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 1 1 1 3 | 1 3 | 69 | -0.005061 | | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007190 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007190 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006156 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006157 | | 1 4 5 1 | 4 1 2 2 | 33 2 | 67 | 0.005061 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011478 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.011712 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011479 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.011712 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009628 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.018152 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.016892 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015837 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020875 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009496 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.013301 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.006759 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012672 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.007455 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.006759 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009630 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015840 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020875 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.018150 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.016892 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009495 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012671 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.007456 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.013302 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009665 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007483 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009666 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007483 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019092 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005574 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.019093 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009546 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.005813 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010490 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006994 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008066 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.010158 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.010491 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009744 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007582 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005961 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005584 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009744 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.007582 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.018308 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005394 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005584 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.018308 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005960 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007650 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005574 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.019093 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019093 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009548 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.005813 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006995 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008067 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.010159 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.010490 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010490 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005961 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009744 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.007582 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007582 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005584 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009745 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005394 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.018309 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005960 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005584 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.018308 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007650 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.009629 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006899 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009495 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.005672 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008118 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.013663 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.005978 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006290 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.016280 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.009813 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.005919 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.006548 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.006837 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.010881 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.016910 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005312 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006899 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.006836 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.009629 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.010882 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008116 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.005975 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006290 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.016911 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.009814 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.005919 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.006548 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005311 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009496 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.016281 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.005672 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.013664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.004880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1139 % Double Excitation Contribution : 1.8861 % ||T1||/||T2|| : 7.2125 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 | 7 | | 0.696224 | | 7 2 | 1 1 | 4 | | 0.696222 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.031675 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.034715 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.031675 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.034715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198105 Printed all double excitations greater than 0.027467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3855 % Double Excitation Contribution : 5.6145 % ||T1||/||T2|| : 4.1001 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 | 8 | | 0.682973 | | 7 2 | 2 1 | 5 | | 0.682932 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.068151 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.081239 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.081235 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.068155 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.059030 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.049807 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.059031 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.049807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194304 Printed all double excitations greater than 0.047390 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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. 5 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3395877840 9.2406536635 2 0.3770759071 10.2607573847 3 1.2198439487 33.1936423648 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.939640878084120 @@ 8 2 -108.902152754974509 @@ 8 3 -108.059384713366910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5723 % Double Excitation Contribution (+/-): 0.1059 % / 0.3218 % ||T1||/||T2|| : 15.2575 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 | 7 | | 0.698556 | | 7 2 | 1 1 | 4 | | 0.698542 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003609 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003610 | | 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003101 | | 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003102 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005787 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005805 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005788 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005805 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003219 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.008054 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007740 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009436 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009250 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004731 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003139 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006491 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003602 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003139 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003218 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009834 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009434 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.006018 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009250 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.008055 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007740 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006490 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003329 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003602 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004731 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004819 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003717 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004819 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003717 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009139 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002880 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003706 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003316 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004554 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003534 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002817 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.004860 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003439 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003942 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004914 | | 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.002881 | | 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.003012 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.004072 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006629 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002986 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003947 | | 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.002796 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004878 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.003776 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.002827 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004301 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003423 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004815 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002618 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003873 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.008734 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003062 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008617 | | 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.003227 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002771 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003834 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003717 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002880 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003705 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003316 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009139 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004557 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003533 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002816 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003439 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003942 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004913 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.004860 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002771 | | 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.002882 | | 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.003013 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004878 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.004072 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006630 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.003776 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003834 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003873 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.008735 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003422 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004813 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002618 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008616 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003062 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.002827 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002986 | | 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.002796 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003947 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004302 | | 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.003226 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003717 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004569 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.004784 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003388 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004711 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.002856 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.002775 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003916 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005156 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006715 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.002706 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.002891 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003113 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006255 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.004780 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.002946 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003205 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003779 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004557 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003847 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008332 | | 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.002651 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.002706 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003778 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009833 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.006018 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003388 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004555 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004570 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.004785 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003847 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003916 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.002890 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003114 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008333 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003329 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.004780 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.002946 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003206 | | 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.002651 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004712 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006256 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.002856 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.002775 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005157 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199572 Printed all double excitations greater than 0.002616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4152 % Double Excitation Contribution (+/-): 0.1312 % / 0.4536 % ||T1||/||T2|| : 13.0389 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 | 7 | | -0.699678 | | 7 2 | 1 1 | 4 | | 0.699715 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.015789 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.016997 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.015789 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.016997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6410 % Double Excitation Contribution (+/-): 0.2169 % / 1.1421 % ||T1||/||T2|| : 8.5197 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 | 8 | | 0.695680 | | 7 2 | 2 1 | 5 | | 0.695694 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.028785 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.035319 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.035319 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.028785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023315 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.2792286620850319 Iter. 1: Coupled cluster CCSD energy : -109.2631833737921312 Iter. 2: Coupled cluster CCSD energy : -109.2716928349043144 Iter. 3: Coupled cluster CCSD energy : -109.2738002006146729 Iter. 4: Coupled cluster CCSD energy : -109.2744389893908021 Iter. 5: Coupled cluster CCSD energy : -109.2745275626329402 Iter. 6: Coupled cluster CCSD energy : -109.2745354697611191 Iter. 7: Coupled cluster CCSD energy : -109.2745379214262584 Iter. 8: Coupled cluster CCSD energy : -109.2745378081882848 Iter. 9: Coupled cluster CCSD energy : -109.2745377848209358 Iter. 10: Coupled cluster CCSD energy : -109.2745377632001009 Iter. 11: Coupled cluster CCSD energy : -109.2745377659234833 CCSD energy converged to within 0.10D-07 is -109.274537765923 Final 2-norm of the CC vector function: 1.26876471D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9523427046 Total RSTAR energy: -109.2792286621 Total CCSD energy: -109.2745377659 +--------------------------------------------+ ! 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: 1995 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 0.7255141570 19.7422444755 2 0.8116792768 22.0869166559 3 0.9042065504 24.6047118469 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.549023608936167 @@ 1 2 -108.462858489135257 @@ 1 3 -108.370331215566836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0679 % Double Excitation Contribution : 98.9321 % ||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 | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.022590 | | 2 2 | 1 1 | 16 | | 0.056690 | | 2 2 | 2 1 | 17 | | -0.022085 | | 3 3 | 1 1 | 18 | | 0.056690 | | 3 3 | 2 1 | 19 | | -0.022085 | | 5 5 | 1 2 | 26 | | -0.050414 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376912 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376912 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.777200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.020668 Printed all double excitations greater than 0.198929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1898 % Double Excitation Contribution : 95.8102 % ||T1||/||T2|| : 0.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.089879 | | 5 5 | 1 2 | 26 | | -0.176988 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.262815 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.262818 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.613434 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.613439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.040938 Printed all double excitations greater than 0.195765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1055 % Double Excitation Contribution : 91.8945 % ||T1||/||T2|| : 0.2970 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 | 16 | | 0.104285 | | 3 3 | 1 1 | 18 | | 0.104261 | | 5 5 | 1 2 | 26 | | -0.231083 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.266889 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.249254 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.266838 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.528817 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.274663 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.528827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.056940 Printed all double excitations greater than 0.191723 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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 0.7264291815 19.7671435578 2 0.8757010964 23.8290389884 3 0.9167698898 24.9465777043 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.548108584470768 @@ 1 2 -108.398836669481554 @@ 1 3 -108.357767876092510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3995 % Double Excitation Contribution (+/-): 0.0575 % / 99.5430 % ||T1||/||T2|| : 0.0633 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 | 16 | | 0.043149 | | 3 3 | 1 1 | 18 | | -0.043147 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.972983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.012641 Printed all double excitations greater than 0.199600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9055 % Double Excitation Contribution (+/-): 0.2887 % / 1.8058 % ||T1||/||T2|| : 6.8370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.258517 | | 1 1 | 2 3 | 12 | | 0.332757 | | 5 5 | 1 2 | 26 | | 0.870174 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.050863 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.050863 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.034197 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.052034 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.052034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.8797 % Double Excitation Contribution (+/-): 52.0563 % / 2.0640 % ||T1||/||T2|| : 0.9207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.172096 | | 2 2 | 1 1 | 16 | | -0.427387 | | 3 3 | 1 1 | 18 | | -0.427368 | | 5 5 | 1 2 | 26 | | 0.219028 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.703944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.135469 Printed all double excitations greater than 0.147133 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.5101682905 13.8823853656 2 0.8063813548 21.9427528655 3 0.8685101000 23.6333620216 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.764369475382807 @@ 2 2 -108.468156411111977 @@ 2 3 -108.406027665914806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6809 % Double Excitation Contribution : 16.3191 % ||T1||/||T2|| : 2.2645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.906787 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.292150 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.153152 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.136686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.182955 Printed all double excitations greater than 0.080794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6588 % Double Excitation Contribution : 90.3412 % ||T1||/||T2|| : 0.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.091708 | | 6 5 | 1 2 | 16 | | 0.292527 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.579408 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.198303 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.679359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.062157 Printed all double excitations greater than 0.190096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1084 % Double Excitation Contribution : 97.8916 % ||T1||/||T2|| : 0.1468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.055490 | | 2 1 | 1 3 | 5 | | -0.090276 | | 6 5 | 1 2 | 16 | | 0.092598 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.443566 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.208013 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.817094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.029041 Printed all double excitations greater than 0.197880 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.4207137146 11.4482025314 2 0.7235200748 19.6879827402 3 0.7947350615 21.6258411047 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.853824051287489 @@ 2 2 -108.551017691080276 @@ 2 3 -108.479802704384340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8993 % Double Excitation Contribution (+/-): 0.2314 % / 1.8694 % ||T1||/||T2|| : 6.8266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979954 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045151 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.034983 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.083934 | | 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030258 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.043723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4683 % Double Excitation Contribution (+/-): 16.9022 % / 80.6295 % ||T1||/||T2|| : 0.1591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.033752 | | 2 1 | 1 3 | 5 | | 0.131192 | | 2 1 | 2 3 | 6 | | -0.041552 | | 4 3 | 1 1 | 12 | | 0.033752 | | 6 5 | 1 2 | 16 | | 0.048974 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.582830 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.399397 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.642593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.031422 Printed all double excitations greater than 0.197516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6986 % Double Excitation Contribution (+/-): 38.3348 % / 57.9666 % ||T1||/||T2|| : 0.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.186454 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.602200 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.567595 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.468581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.038463 Printed all double excitations greater than 0.196267 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.5101682905 13.8823853656 2 0.8063813548 21.9427528655 3 0.8685101000 23.6333620216 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.764369475382807 @@ 3 2 -108.468156411111977 @@ 3 3 -108.406027665914806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6809 % Double Excitation Contribution : 16.3191 % ||T1||/||T2|| : 2.2645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.906787 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.153152 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.292150 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.136686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.182955 Printed all double excitations greater than 0.080794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6588 % Double Excitation Contribution : 90.3412 % ||T1||/||T2|| : 0.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.091708 | | 7 5 | 1 2 | 16 | | 0.292527 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.579408 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.679359 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.198303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.062157 Printed all double excitations greater than 0.190096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1084 % Double Excitation Contribution : 97.8916 % ||T1||/||T2|| : 0.1468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.055490 | | 3 1 | 1 3 | 5 | | -0.090276 | | 7 5 | 1 2 | 16 | | 0.092598 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.208013 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.443566 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.817094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.029041 Printed all double excitations greater than 0.197880 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.4207137146 11.4482025314 2 0.7235200748 19.6879827402 3 0.7947350615 21.6258411047 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.853824051287489 @@ 3 2 -108.551017691080276 @@ 3 3 -108.479802704384340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8993 % Double Excitation Contribution (+/-): 0.2314 % / 1.8694 % ||T1||/||T2|| : 6.8266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979954 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.083934 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045151 | | 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030258 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.034983 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.043723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4683 % Double Excitation Contribution (+/-): 16.9022 % / 80.6295 % ||T1||/||T2|| : 0.1591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.033752 | | 3 1 | 1 3 | 5 | | 0.131192 | | 3 1 | 2 3 | 6 | | -0.041552 | | 4 2 | 1 1 | 7 | | 0.033752 | | 7 5 | 1 2 | 16 | | 0.048974 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.582830 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.399397 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.642593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.031422 Printed all double excitations greater than 0.197516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6986 % Double Excitation Contribution (+/-): 38.3348 % / 57.9666 % ||T1||/||T2|| : 0.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.186454 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.567595 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.602200 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.468581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.038463 Printed all double excitations greater than 0.196267 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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 3 8.87370475D-01 1.53498875D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.79286611 2 0.79856653 3 0.88737047 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00153499 ==== 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 0.7919586505 21.5502911173 2 0.7969003536 21.6847616977 3 0.8793981019 23.9296396247 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.482579115417238 @@ 4 2 -108.477637412367486 @@ 4 3 -108.395139664008255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2636 % Double Excitation Contribution : 99.7364 % ||T1||/||T2|| : 0.0514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.045229 | | 8 5 | 1 2 | 9 | | -0.022541 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.380836 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.903876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.010268 Printed all double excitations greater than 0.199736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6848 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.489838 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.489840 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.489840 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.489838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 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 : 23.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2387 % Double Excitation Contribution : 98.7613 % ||T1||/||T2|| : 0.1120 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 | 6 | | 0.075978 | | 3 2 | 1 1 | 4 | | 0.075978 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.590669 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.353347 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.590669 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.353347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.022259 Printed all double excitations greater than 0.198757 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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 0.7264287488 19.7671317837 2 0.7630556899 20.7638015508 3 0.7848417509 21.3566304265 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.548109017163299 @@ 4 2 -108.511482076049120 @@ 4 3 -108.489696015070564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3993 % Double Excitation Contribution (+/-): 0.0575 % / 99.5432 % ||T1||/||T2|| : 0.0633 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 | 6 | | 0.043134 | | 3 2 | 1 1 | 4 | | 0.043134 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.499713 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.473270 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.499713 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.473270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.012638 Printed all double excitations greater than 0.199600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0015 % Double Excitation Contribution (+/-): 0.5847 % / 99.4138 % ||T1||/||T2|| : 0.0039 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 | 6 | | -0.002612 | | 2 3 | 2 1 | 7 | | -0.000906 | | 3 2 | 1 1 | 4 | | 0.002612 | | 3 2 | 2 1 | 5 | | 0.000906 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.370142 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.902334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.000782 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5389 % Double Excitation Contribution (+/-): 0.1574 % / 98.3037 % ||T1||/||T2|| : 0.1250 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 | 6 | | 0.084046 | | 2 3 | 2 1 | 7 | | -0.025117 | | 3 2 | 1 1 | 4 | | -0.084047 | | 3 2 | 2 1 | 5 | | 0.025117 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.512316 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.452540 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.512316 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.452540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.024811 Printed all double excitations greater than 0.198455 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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 0.3882490520 10.5647941232 2 0.6134043885 16.6915824925 3 0.8144466326 22.1622202383 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.886288713922411 @@ 5 2 -108.661133377388211 @@ 5 3 -108.460091133319452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7267 % Double Excitation Contribution : 3.2733 % ||T1||/||T2|| : 5.4360 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 | 19 | | -0.690864 | | 7 3 | 1 1 | 22 | | 0.690864 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.039615 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039028 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039028 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.039615 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.045496 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.061817 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.045496 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0934 % Double Excitation Contribution : 2.9066 % ||T1||/||T2|| : 5.7796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 14 | | 0.214133 | | 6 2 | 1 1 | 19 | | 0.659597 | | 7 3 | 1 1 | 22 | | 0.659597 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.049711 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.047029 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049711 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.047029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7754 % Double Excitation Contribution : 6.2246 % ||T1||/||T2|| : 3.8814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.952823 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.078316 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.061754 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.089844 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.089844 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.061468 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.051778 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061468 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.051778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.193675 Printed all double excitations greater than 0.049898 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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 0.2763149266 7.5189116309 2 0.3276163021 8.9148930709 3 0.7535973733 20.5064276644 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.998222839315389 @@ 5 2 -108.946921463787476 @@ 5 3 -108.520940392625661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5120 % Double Excitation Contribution (+/-): 0.1316 % / 0.3563 % ||T1||/||T2|| : 14.2804 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 | 19 | | 0.695778 | | 7 3 | 1 1 | 22 | | 0.695778 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006157 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005661 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006157 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005661 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004041 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004041 | | 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002848 | | 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002848 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003781 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003781 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003527 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002881 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003850 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.002852 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.009083 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.007076 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003273 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002900 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005881 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003523 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003561 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005637 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008033 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003527 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002881 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003850 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002900 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005637 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008033 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010874 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002852 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.005364 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007076 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010350 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.009083 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003273 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005881 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003523 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003561 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005542 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004010 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005542 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004010 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003092 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.002932 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.010889 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003825 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010889 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005330 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.002893 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003384 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003952 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.002934 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004287 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003766 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004509 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005725 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006846 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003255 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006846 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002927 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003546 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006307 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002938 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.003995 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003981 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005333 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003358 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012648 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003298 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004067 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003016 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003286 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011040 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011040 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002871 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003286 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.007977 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004968 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010889 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003092 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.002932 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.010889 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003825 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005330 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.002893 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003384 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003952 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006846 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.002934 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003766 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004509 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005725 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004287 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006846 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003255 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.002938 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003286 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002927 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003546 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006307 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012648 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003981 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005333 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003016 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003995 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003358 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011040 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003298 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004067 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003286 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007977 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011040 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002871 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004968 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002881 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002881 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.005364 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010874 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.002794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4729 % Double Excitation Contribution (+/-): 0.0831 % / 0.4440 % ||T1||/||T2|| : 13.7378 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 | 19 | | 0.697942 | | 7 3 | 1 1 | 22 | | -0.697942 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006016 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005736 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.006016 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005736 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003725 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003725 | | 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002923 | | 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | -0.002923 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.004113 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.004113 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004092 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003167 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004390 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.008723 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008558 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.013816 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003068 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003883 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003290 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005551 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003739 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003679 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005440 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008012 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014264 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003444 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004092 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003167 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.004390 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003290 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005440 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008012 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014264 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.005458 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008558 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003444 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003681 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.013816 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.008723 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003068 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003883 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005551 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003739 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003679 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005418 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003893 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005418 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003893 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003063 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003056 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011101 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003888 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003706 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005210 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003057 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003707 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004005 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004435 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003873 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004586 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005690 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006695 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003273 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002979 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003178 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006166 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002917 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005904 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004484 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004131 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003634 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005603 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003280 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013229 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003301 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004137 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003150 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003807 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010836 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003487 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004150 | | 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.002955 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004891 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003706 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003063 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003056 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011101 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003888 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005210 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003057 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003707 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004005 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003873 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004586 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005690 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004435 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006695 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003273 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002917 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003487 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.002979 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005904 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003178 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006166 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004484 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004150 | | 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.002955 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.013229 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003634 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005603 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004131 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003280 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003301 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004137 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003150 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003807 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010836 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004891 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004749 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006386 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003045 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.003849 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004294 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004273 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006847 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003408 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004749 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006386 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003045 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.003849 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.005458 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004294 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003408 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003681 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004273 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.002904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0631 % Double Excitation Contribution (+/-): 0.2645 % / 2.6725 % ||T1||/||T2|| : 5.7488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.966045 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044577 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044577 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.083280 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.083280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034275 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.3469469073 9.4409055960 2 0.8552211770 23.2717520307 3 0.9104209187 24.7738134111 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.927590858587962 @@ 6 2 -108.419316588965472 @@ 6 3 -108.364116847239316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1856 % Double Excitation Contribution : 5.8144 % ||T1||/||T2|| : 4.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.962602 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.055249 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.152711 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094558 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194098 Printed all double excitations greater than 0.048226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3739 % Double Excitation Contribution : 11.6261 % ||T1||/||T2|| : 2.7570 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 | 10 | | 0.902936 | | 6 1 | 1 2 | 4 | | 0.214940 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.228288 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.071895 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.104787 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.098063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188015 Printed all double excitations greater than 0.068194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.4760 % Double Excitation Contribution : 56.5240 % ||T1||/||T2|| : 0.8770 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 | 10 | | -0.341227 | | 6 1 | 1 2 | 4 | | 0.537695 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.524120 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.179546 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.448707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.131873 Printed all double excitations greater than 0.150365 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.2945665700 8.0155641119 2 0.8200042562 22.3134508691 3 0.8619086465 23.4537273341 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.979971195914260 @@ 6 2 -108.454533509727838 @@ 6 3 -108.412629119413765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7824 % Double Excitation Contribution (+/-): 0.2305 % / 0.9872 % ||T1||/||T2|| : 9.0071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.984806 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033323 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054874 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029687 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6922 % Double Excitation Contribution (+/-): 0.2376 % / 2.0702 % ||T1||/||T2|| : 6.5063 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 | 10 | | 0.948797 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.087703 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.065564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.0507 % Double Excitation Contribution (+/-): 10.8683 % / 62.0810 % ||T1||/||T2|| : 0.6089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.119736 | | 5 2 | 1 1 | 10 | | -0.128017 | | 6 1 | 1 2 | 4 | | 0.474532 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.446887 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.319018 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.605909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.104021 Printed all double excitations greater than 0.170821 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.3469469073 9.4409055960 2 0.8552211770 23.2717520307 3 0.9104209187 24.7738134111 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.927590858587976 @@ 7 2 -108.419316588965458 @@ 7 3 -108.364116847239316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1856 % Double Excitation Contribution : 5.8144 % ||T1||/||T2|| : 4.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.962602 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.055249 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.152711 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094558 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194098 Printed all double excitations greater than 0.048226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3739 % Double Excitation Contribution : 11.6261 % ||T1||/||T2|| : 2.7570 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 | 11 | | 0.902936 | | 7 1 | 1 2 | 4 | | 0.214940 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.228288 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.071895 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.098063 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.104787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188015 Printed all double excitations greater than 0.068194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.4760 % Double Excitation Contribution : 56.5240 % ||T1||/||T2|| : 0.8770 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 | 11 | | -0.341227 | | 7 1 | 1 2 | 4 | | 0.537695 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.524120 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.179546 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.448707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.131873 Printed all double excitations greater than 0.150365 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.2945665700 8.0155641119 2 0.8200042562 22.3134508691 3 0.8619086465 23.4537273341 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.979971195914260 @@ 7 2 -108.454533509727838 @@ 7 3 -108.412629119413779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7824 % Double Excitation Contribution (+/-): 0.2305 % / 0.9872 % ||T1||/||T2|| : 9.0071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.984806 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033323 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029687 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054874 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6922 % Double Excitation Contribution (+/-): 0.2376 % / 2.0702 % ||T1||/||T2|| : 6.5063 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 | 11 | | 0.948797 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.087703 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.065564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.0507 % Double Excitation Contribution (+/-): 10.8683 % / 62.0810 % ||T1||/||T2|| : 0.6089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.119736 | | 5 3 | 1 1 | 11 | | -0.128017 | | 7 1 | 1 2 | 4 | | 0.474532 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.446887 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.319018 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.605909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.104021 Printed all double excitations greater than 0.170821 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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 0.3719909548 10.1223887941 2 0.3882489535 10.5647914429 3 1.0334938470 28.1227981485 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.902546811109318 @@ 8 2 -108.886288812420901 @@ 8 3 -108.241043918953736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9499 % Double Excitation Contribution : 2.0501 % ||T1||/||T2|| : 6.9122 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 | 7 | | -0.694308 | | 7 2 | 1 1 | 4 | | 0.694307 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007676 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007676 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006833 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006833 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011448 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.011054 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011448 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.011054 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012361 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007782 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.020817 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015921 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.017148 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.021639 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013818 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015811 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005992 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014400 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006840 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005992 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012361 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007782 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.017148 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.021639 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.020816 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015921 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013818 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014400 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006840 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015811 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.010392 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007507 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.010392 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007507 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021626 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006842 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021626 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009962 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006169 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008041 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013513 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007589 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009419 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011081 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013513 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011869 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009131 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006645 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005795 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011869 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009131 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022257 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006881 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005795 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022257 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006645 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010327 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006842 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021626 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021626 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009962 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006169 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008041 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007588 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009419 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011081 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013513 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013513 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006645 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011869 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009131 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009131 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005795 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011869 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006881 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022257 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006645 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005795 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022257 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010327 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012360 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.005888 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.012638 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013818 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.009310 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015782 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007782 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006644 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006535 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019148 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011117 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007007 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007355 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.018356 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007229 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020559 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007782 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.005888 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.012638 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012361 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.018356 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.009310 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006644 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006535 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020558 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011118 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007007 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007355 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007229 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013818 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019148 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.005727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7267 % Double Excitation Contribution : 3.2733 % ||T1||/||T2|| : 5.4360 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 | 7 | | 0.690865 | | 7 2 | 1 1 | 4 | | 0.690864 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.045497 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.061820 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.045497 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.061819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0237 % Double Excitation Contribution : 99.9763 % ||T1||/||T2|| : 0.0154 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 | 7 | | -0.010855 | | 7 2 | 1 1 | 4 | | 0.010854 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684320 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.003081 Printed all double excitations greater than 0.199976 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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 0.3276165109 8.9148987516 2 0.3617389363 9.8434171795 3 0.8532484922 23.2180725468 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.946921255022872 @@ 8 2 -108.912798829617472 @@ 8 3 -108.421289273762895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4729 % Double Excitation Contribution (+/-): 0.0831 % / 0.4440 % ||T1||/||T2|| : 13.7379 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 | 7 | | 0.697943 | | 7 2 | 1 1 | 4 | | 0.697941 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 1 1 1 3 | 1 3 | (-) 69 | 0.002923 | | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004113 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004113 | | 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003725 | | 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003725 | | 1 4 5 1 | 4 1 2 2 | 33 2 | (-) 67 | 0.002923 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.006017 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005735 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.006017 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005736 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003167 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006791 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006913 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010490 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008770 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004426 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007597 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003282 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003167 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.005458 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010489 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003681 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008770 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006791 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006913 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007597 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003282 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004425 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005418 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003893 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005418 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003893 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011101 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003063 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003056 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003706 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003887 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005209 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003058 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003707 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004006 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006695 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003873 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004586 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005690 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004434 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003272 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002917 | | 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.002980 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.003178 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006166 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003487 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004150 | | 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.002955 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005904 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004484 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004131 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004273 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003635 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.005603 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003281 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013226 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003301 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004136 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010836 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003151 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003808 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004891 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003063 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003056 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003706 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003887 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011101 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005209 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003058 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003707 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004006 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004434 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003873 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004586 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005690 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003272 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006695 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003150 | | 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.002979 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005904 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.003178 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006166 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004484 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002916 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003807 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013228 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003635 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.005603 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003281 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010836 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003301 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004136 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004131 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003487 | | 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.002955 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004150 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004273 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004891 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004749 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006386 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005657 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006847 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.004388 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005440 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008013 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003045 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.003850 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003066 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003290 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006431 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005551 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003739 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003679 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004093 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006292 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003883 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010075 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003045 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.003850 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004093 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.005457 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003681 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005657 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004749 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006386 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006292 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.004390 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003067 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003290 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010075 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005551 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003738 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003679 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003883 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006847 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006431 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005440 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.002904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0859 % Double Excitation Contribution (+/-): 0.1047 % / 0.8093 % ||T1||/||T2|| : 10.4115 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 | 7 | | -0.698152 | | 7 2 | 1 1 | 4 | | 0.698152 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.023012 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.031164 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.023012 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.031164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4454 % Double Excitation Contribution (+/-): 0.3526 % / 98.2021 % ||T1||/||T2|| : 0.1211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.067105 | | 8 1 | 1 3 | 3 | | 0.099541 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.690058 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.690059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.024045 Printed all double excitations greater than 0.198549 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.2745377659234833 Iter. 1: Coupled cluster CC3 energy : -109.2887435000619121 Iter. 2: Coupled cluster CC3 energy : -109.2873701566429361 Iter. 3: Coupled cluster CC3 energy : -109.2878518111428576 Iter. 4: Coupled cluster CC3 energy : -109.2878820083863758 Iter. 5: Coupled cluster CC3 energy : -109.2878879612654401 Iter. 6: Coupled cluster CC3 energy : -109.2878924900258113 Iter. 7: Coupled cluster CC3 energy : -109.2878937816868046 Iter. 8: Coupled cluster CC3 energy : -109.2878940916514665 Iter. 9: Coupled cluster CC3 energy : -109.2878941080570456 Iter. 10: Coupled cluster CC3 energy : -109.2878941130007746 CC3 energy converged to within 0.10D-07 is -109.287894113001 Final 2-norm of the CC vector function: 1.36583481D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9523427046 Total RSTAR energy: -109.2745377659 Total CC3 energy: -109.2878941130 +--------------------------------------------+ ! 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: 1995 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= 0.904207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6507713849 17.7083901870 2 0.6942243553 18.8908056607 3 0.7224836629 19.6597805357 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.637122728113184 @@ 1 2 -108.593669757675215 @@ 1 3 -108.565410450135047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6468 % Double Excitation Contribution : 99.3532 % ||T1||/||T2|| : 0.0807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.022597 | | 2 2 | 1 1 | 16 | | 0.045899 | | 2 2 | 2 1 | 17 | | -0.019435 | | 3 3 | 1 1 | 18 | | 0.045900 | | 3 3 | 2 1 | 19 | | -0.019435 | | 5 5 | 1 2 | 26 | | -0.030717 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.371789 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.371788 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.785517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.016085 Printed all double excitations greater than 0.199352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3521 % Double Excitation Contribution : 99.6479 % ||T1||/||T2|| : 0.0594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | 0.053414 | | 5 5 | 4 2 | 29 | | 0.023570 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.219856 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.219865 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.643843 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.643871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.011867 Printed all double excitations greater than 0.199648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2458 % Double Excitation Contribution : 98.7542 % ||T1||/||T2|| : 0.1123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.059449 | | 5 5 | 1 2 | 26 | | -0.089032 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.221185 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.221185 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.636686 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.636684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.022323 Printed all double excitations greater than 0.198750 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= 0.722484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654974 17.822744 2 0.700441 19.059981 3 0.728265 19.817089 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= 0.728265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654853 17.819465 2 0.700257 19.054961 3 0.728092 19.812386 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= 0.728092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.654857 17.819562 2 0.700262 19.055107 3 0.728097 19.812519 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.559797405093718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6624 % Double Excitation Contribution : 99.3376 % ||T1||/||T2|| : 0.0817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.022474 | | 2 2 | 1 1 | 16 | | 0.046371 | | 2 2 | 2 1 | 17 | | -0.019565 | | 3 3 | 1 1 | 18 | | 0.046371 | | 3 3 | 2 1 | 19 | | -0.019565 | | 5 5 | 1 2 | 26 | | -0.031664 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.371757 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.371757 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.785391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.016278 Printed all double excitations greater than 0.199337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3608 % Double Excitation Contribution : 99.6392 % ||T1||/||T2|| : 0.0602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | 0.053873 | | 5 5 | 4 2 | 29 | | 0.024242 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.225205 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.225205 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.642333 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.642333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.012013 Printed all double excitations greater than 0.199639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3593 % Double Excitation Contribution : 98.6407 % ||T1||/||T2|| : 0.1174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.061573 | | 5 5 | 1 2 | 26 | | -0.093466 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.226519 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.226519 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.635401 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.635401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.023318 Printed all double excitations greater than 0.198636 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= 0.700262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655455 17.835846 2 0.701141 19.079024 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= 0.701141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655438 17.835363 2 0.701114 19.078288 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.586779916488652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6646 % Double Excitation Contribution : 99.3354 % ||T1||/||T2|| : 0.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.022480 | | 2 2 | 1 1 | 16 | | 0.046439 | | 2 2 | 2 1 | 17 | | -0.019580 | | 3 3 | 1 1 | 18 | | 0.046439 | | 3 3 | 2 1 | 19 | | -0.019580 | | 5 5 | 1 2 | 26 | | -0.031776 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.371739 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.371739 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.785385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.016305 Printed all double excitations greater than 0.199334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3621 % Double Excitation Contribution : 99.6379 % ||T1||/||T2|| : 0.0603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | 0.053941 | | 5 5 | 4 2 | 29 | | 0.024335 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.225923 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.225924 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.642109 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.642112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.012035 Printed all double excitations greater than 0.199638 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656409 17.861805 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656390 17.861283 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.631504003707960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6683 % Double Excitation Contribution : 99.3317 % ||T1||/||T2|| : 0.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.022452 | | 2 2 | 1 1 | 16 | | 0.046548 | | 2 2 | 2 1 | 17 | | -0.019609 | | 3 3 | 1 1 | 18 | | 0.046548 | | 3 3 | 2 1 | 19 | | -0.019609 | | 5 5 | 1 2 | 26 | | -0.032004 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.371743 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.371743 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.785341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.016350 Printed all double excitations greater than 0.199331 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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= 0.916770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6546890063 17.8149940898 2 0.8315624541 22.6279654342 3 0.8393137591 22.8388891713 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.633205106653236 @@ 1 2 -108.456331658859341 @@ 1 3 -108.448580353912419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2611 % Double Excitation Contribution (+/-): 0.0566 % / 99.6823 % ||T1||/||T2|| : 0.0512 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 | 16 | | 0.034500 | | 2 2 | 2 1 | 17 | | -0.010490 | | 3 3 | 1 1 | 18 | | -0.034500 | | 3 3 | 2 1 | 19 | | 0.010490 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.975351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.010220 Printed all double excitations greater than 0.199739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3843 % Double Excitation Contribution (+/-): 84.2273 % / 3.3884 % ||T1||/||T2|| : 0.3760 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 | 16 | | -0.213358 | | 3 3 | 1 1 | 18 | | -0.213358 | | 5 5 | 1 2 | 26 | | -0.136549 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.899307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.070383 Printed all double excitations greater than 0.187206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8113 % Double Excitation Contribution (+/-): 2.7071 % / 85.4816 % ||T1||/||T2|| : 0.3660 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 | 16 | | 0.230273 | | 2 2 | 2 1 | 17 | | -0.077467 | | 3 3 | 1 1 | 18 | | -0.230273 | | 3 3 | 2 1 | 19 | | 0.077467 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.902914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.068735 Printed all double excitations greater than 0.187818 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= 0.839314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656461 17.863224 2 0.833807 22.689051 3 0.841416 22.896095 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= 0.841416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656414 17.861945 2 0.833749 22.687462 3 0.841371 22.894882 Converged root to diff. 0.000045 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.446522648580171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2640 % Double Excitation Contribution (+/-): 0.0566 % / 99.6794 % ||T1||/||T2|| : 0.0515 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 | 16 | | 0.034707 | | 2 2 | 2 1 | 17 | | -0.010495 | | 3 3 | 1 1 | 18 | | -0.034707 | | 3 3 | 2 1 | 19 | | 0.010495 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.975276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.010277 Printed all double excitations greater than 0.199736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1384 % Double Excitation Contribution (+/-): 83.4905 % / 3.3711 % ||T1||/||T2|| : 0.3889 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 | 16 | | -0.219125 | | 3 3 | 1 1 | 18 | | -0.219124 | | 5 5 | 1 2 | 26 | | -0.143472 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.895323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.072494 Printed all double excitations greater than 0.186399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2285 % Double Excitation Contribution (+/-): 2.6953 % / 85.0763 % ||T1||/||T2|| : 0.3733 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 | 16 | | 0.234689 | | 2 2 | 2 1 | 17 | | -0.077673 | | 3 3 | 1 1 | 18 | | -0.234690 | | 3 3 | 2 1 | 19 | | 0.077673 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.900686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.069938 Printed all double excitations greater than 0.187373 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= 0.833749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656585 17.866598 2 0.833962 22.693259 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= 0.833962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656581 17.866469 2 0.833957 22.693128 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.453936968181253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2640 % Double Excitation Contribution (+/-): 0.0566 % / 99.6794 % ||T1||/||T2|| : 0.0515 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 | 16 | | 0.034707 | | 2 2 | 2 1 | 17 | | -0.010495 | | 3 3 | 1 1 | 18 | | -0.034707 | | 3 3 | 2 1 | 19 | | 0.010495 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.975276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.010277 Printed all double excitations greater than 0.199736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1875 % Double Excitation Contribution (+/-): 83.4433 % / 3.3693 % ||T1||/||T2|| : 0.3898 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 | 16 | | -0.219623 | | 3 3 | 1 1 | 18 | | -0.219623 | | 5 5 | 1 2 | 26 | | -0.143579 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.895064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.072629 Printed all double excitations greater than 0.186347 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660332 17.968559 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.660332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660257 17.966508 Converged root to diff. 0.000075 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.627637085206999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2703 % Double Excitation Contribution (+/-): 0.0565 % / 99.6732 % ||T1||/||T2|| : 0.0521 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 | 16 | | 0.035150 | | 2 2 | 2 1 | 17 | | -0.010503 | | 3 3 | 1 1 | 18 | | -0.035150 | | 3 3 | 2 1 | 19 | | 0.010503 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.975114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.010398 Printed all double excitations greater than 0.199730 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 0.868510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4988179106 13.5735258163 2 0.7135433438 19.4165020791 3 0.7775378239 21.1578804652 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.789076202395449 @@ 2 2 -108.574350769183070 @@ 2 3 -108.510356289055068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9072 % Double Excitation Contribution : 26.0928 % ||T1||/||T2|| : 1.6830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.851581 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.379750 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.195765 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.195649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.171939 Printed all double excitations greater than 0.102162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8109 % Double Excitation Contribution : 84.1891 % ||T1||/||T2|| : 0.4334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.389415 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.496098 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.243647 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.695641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.079526 Printed all double excitations greater than 0.183509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5232 % Double Excitation Contribution : 98.4768 % ||T1||/||T2|| : 0.1244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.029286 | | 2 1 | 1 3 | 5 | | -0.050707 | | 6 5 | 1 2 | 16 | | 0.104840 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.449649 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.230004 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.820476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.024684 Printed all double excitations greater than 0.198471 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= 0.777538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499334 13.587569 2 0.716407 19.494419 3 0.780339 21.234117 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= 0.780339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499318 13.587143 2 0.716328 19.492272 3 0.780256 21.231844 Converged root to diff. 0.000084 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.507638188625165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.3427 % Double Excitation Contribution : 25.6573 % ||T1||/||T2|| : 1.7022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.854126 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.376260 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.193968 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.193454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.172444 Printed all double excitations greater than 0.101306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4726 % Double Excitation Contribution : 84.5274 % ||T1||/||T2|| : 0.4278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.384988 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.500042 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.242588 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.695288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.078670 Printed all double excitations greater than 0.183878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5335 % Double Excitation Contribution : 98.4665 % ||T1||/||T2|| : 0.1248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.030033 | | 2 1 | 1 3 | 5 | | -0.051572 | | 6 5 | 1 2 | 16 | | 0.104647 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.450063 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.229255 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.820227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.024767 Printed all double excitations greater than 0.198461 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= 0.716328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499664 13.596537 2 0.718234 19.544134 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= 0.718234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499654 13.596264 2 0.718186 19.542845 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.569707770167284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6257 % Double Excitation Contribution : 25.3743 % ||T1||/||T2|| : 1.7149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.855775 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.373969 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.192845 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.191964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.172772 Printed all double excitations greater than 0.100746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2561 % Double Excitation Contribution : 84.7439 % ||T1||/||T2|| : 0.4243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.382116 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.502542 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.241895 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.695058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.078118 Printed all double excitations greater than 0.184113 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.499654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500731 13.625579 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500726 13.625449 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.787168045515145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4914 % Double Excitation Contribution : 24.5086 % ||T1||/||T2|| : 1.7550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.860799 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.366884 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.189363 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.187336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.173772 Printed all double excitations greater than 0.099012 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 0.794735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4187900886 11.3958580030 2 0.6337563354 17.2453871373 3 0.6920043911 18.8303973620 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.869104024443828 @@ 2 2 -108.654137777627724 @@ 2 3 -108.595889721872794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9547 % Double Excitation Contribution (+/-): 0.2887 % / 2.7565 % ||T1||/||T2|| : 5.6425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.975088 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051113 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041407 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.110317 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.062738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196931 Printed all double excitations greater than 0.034901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7080 % Double Excitation Contribution (+/-): 21.3316 % / 76.9605 % ||T1||/||T2|| : 0.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.030302 | | 2 1 | 1 3 | 5 | | 0.096472 | | 2 1 | 2 3 | 6 | | -0.036969 | | 4 3 | 1 1 | 12 | | 0.030302 | | 6 5 | 1 2 | 16 | | 0.063506 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.586262 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.450738 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.604515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.026138 Printed all double excitations greater than 0.198285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7199 % Double Excitation Contribution (+/-): 35.6974 % / 57.5827 % ||T1||/||T2|| : 0.2684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.255428 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.584123 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.527197 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.517860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.051845 Printed all double excitations greater than 0.193163 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= 0.692004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418959 11.400462 2 0.636889 17.330620 3 0.695700 18.930957 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= 0.695700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418964 11.400592 2 0.636781 17.327704 3 0.695572 18.927475 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= 0.695572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418964 11.400587 2 0.636785 17.327805 3 0.695576 18.927596 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.592317726465978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0013 % Double Excitation Contribution (+/-): 0.2863 % / 2.7125 % ||T1||/||T2|| : 5.6875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.975333 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.050767 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041153 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.109148 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.061935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.034634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7322 % Double Excitation Contribution (+/-): 21.0309 % / 77.2369 % ||T1||/||T2|| : 0.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.030414 | | 2 1 | 1 3 | 5 | | 0.097523 | | 2 1 | 2 3 | 6 | | -0.037008 | | 4 3 | 1 1 | 12 | | 0.030414 | | 6 5 | 1 2 | 16 | | 0.063604 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.585942 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.447473 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.607664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.026322 Printed all double excitations greater than 0.198260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5248 % Double Excitation Contribution (+/-): 35.9234 % / 57.5518 % ||T1||/||T2|| : 0.2642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.251661 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.585848 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.529854 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.514742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.051087 Printed all double excitations greater than 0.193365 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= 0.636785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419049 11.402913 2 0.638481 17.373945 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= 0.638481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419052 11.402992 2 0.638433 17.372659 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.649460622183241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0250 % Double Excitation Contribution (+/-): 0.2852 % / 2.6898 % ||T1||/||T2|| : 5.7108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.975459 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.050615 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041048 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.108535 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.061501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7438 % Double Excitation Contribution (+/-): 20.8705 % / 77.3856 % ||T1||/||T2|| : 0.1332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.030467 | | 2 1 | 1 3 | 5 | | 0.098057 | | 2 1 | 2 3 | 6 | | -0.037036 | | 4 3 | 1 1 | 12 | | 0.030467 | | 6 5 | 1 2 | 16 | | 0.063591 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.585826 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.445722 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.609304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.026411 Printed all double excitations greater than 0.198248 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419395 11.412331 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419396 11.412343 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.868498197042186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1062 % Double Excitation Contribution (+/-): 0.2808 % / 2.6130 % ||T1||/||T2|| : 5.7928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.975885 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.050007 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040602 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.106462 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.060054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197085 Printed all double excitations greater than 0.034023 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 0.868510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4988179106 13.5735258163 2 0.7135433438 19.4165020791 3 0.7775378239 21.1578804652 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.789076202395449 @@ 3 2 -108.574350769183070 @@ 3 3 -108.510356289055053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9072 % Double Excitation Contribution : 26.0928 % ||T1||/||T2|| : 1.6830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.851581 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.195765 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.379750 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.195649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.171939 Printed all double excitations greater than 0.102162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8109 % Double Excitation Contribution : 84.1891 % ||T1||/||T2|| : 0.4334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.389415 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.496098 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.695641 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.243647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.079526 Printed all double excitations greater than 0.183509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5232 % Double Excitation Contribution : 98.4768 % ||T1||/||T2|| : 0.1244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.029286 | | 3 1 | 1 3 | 5 | | -0.050707 | | 7 5 | 1 2 | 16 | | 0.104840 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.230004 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.449649 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.820476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.024684 Printed all double excitations greater than 0.198471 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= 0.777538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499334 13.587569 2 0.716407 19.494419 3 0.780339 21.234117 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= 0.780339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499318 13.587143 2 0.716328 19.492272 3 0.780256 21.231844 Converged root to diff. 0.000084 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.507638188625151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.3427 % Double Excitation Contribution : 25.6573 % ||T1||/||T2|| : 1.7022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.854126 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.193968 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.376260 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.193454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.172444 Printed all double excitations greater than 0.101306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4726 % Double Excitation Contribution : 84.5274 % ||T1||/||T2|| : 0.4278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.384988 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.500042 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.695288 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.242588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.078670 Printed all double excitations greater than 0.183878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5335 % Double Excitation Contribution : 98.4665 % ||T1||/||T2|| : 0.1248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.030033 | | 3 1 | 1 3 | 5 | | -0.051572 | | 7 5 | 1 2 | 16 | | 0.104647 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.229255 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.450063 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.820227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.024767 Printed all double excitations greater than 0.198461 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= 0.716328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499664 13.596537 2 0.718234 19.544134 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= 0.718234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499654 13.596264 2 0.718186 19.542845 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.569707770167284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6257 % Double Excitation Contribution : 25.3743 % ||T1||/||T2|| : 1.7149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.855775 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.192845 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.373969 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.191964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.172772 Printed all double excitations greater than 0.100746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2561 % Double Excitation Contribution : 84.7439 % ||T1||/||T2|| : 0.4243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.382116 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.502542 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.695058 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.241895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.078118 Printed all double excitations greater than 0.184113 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.499654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500731 13.625579 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500726 13.625449 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.787168045515145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4914 % Double Excitation Contribution : 24.5086 % ||T1||/||T2|| : 1.7550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.860799 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.189363 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.366884 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.187336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.173772 Printed all double excitations greater than 0.099012 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 0.794735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4187900886 11.3958580030 2 0.6337563354 17.2453871373 3 0.6920043911 18.8303973620 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.869104024443828 @@ 3 2 -108.654137777627724 @@ 3 3 -108.595889721872794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9547 % Double Excitation Contribution (+/-): 0.2887 % / 2.7565 % ||T1||/||T2|| : 5.6425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.975088 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.110317 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051113 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041407 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.062738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196931 Printed all double excitations greater than 0.034901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7080 % Double Excitation Contribution (+/-): 21.3316 % / 76.9605 % ||T1||/||T2|| : 0.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.030302 | | 3 1 | 1 3 | 5 | | 0.096472 | | 3 1 | 2 3 | 6 | | -0.036969 | | 4 2 | 1 1 | 7 | | 0.030302 | | 7 5 | 1 2 | 16 | | 0.063506 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.586262 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.450738 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.604515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.026138 Printed all double excitations greater than 0.198285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7199 % Double Excitation Contribution (+/-): 35.6974 % / 57.5827 % ||T1||/||T2|| : 0.2684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.255428 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.527197 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.584123 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.517860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.051845 Printed all double excitations greater than 0.193163 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= 0.692004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418959 11.400462 2 0.636889 17.330620 3 0.695700 18.930957 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= 0.695700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418964 11.400592 2 0.636781 17.327704 3 0.695572 18.927475 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= 0.695572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418964 11.400587 2 0.636785 17.327805 3 0.695576 18.927596 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.592317726465993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0013 % Double Excitation Contribution (+/-): 0.2863 % / 2.7125 % ||T1||/||T2|| : 5.6875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.975333 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.109148 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.050767 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041153 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.061935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.034634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7322 % Double Excitation Contribution (+/-): 21.0309 % / 77.2369 % ||T1||/||T2|| : 0.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.030414 | | 3 1 | 1 3 | 5 | | 0.097523 | | 3 1 | 2 3 | 6 | | -0.037008 | | 4 2 | 1 1 | 7 | | 0.030414 | | 7 5 | 1 2 | 16 | | 0.063604 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.585942 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.447473 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.607664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.026322 Printed all double excitations greater than 0.198260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5248 % Double Excitation Contribution (+/-): 35.9234 % / 57.5518 % ||T1||/||T2|| : 0.2642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.251661 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.529854 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.585848 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.514742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.051087 Printed all double excitations greater than 0.193365 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= 0.636785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419049 11.402913 2 0.638481 17.373945 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= 0.638481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419052 11.402992 2 0.638433 17.372659 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.649460622183241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0250 % Double Excitation Contribution (+/-): 0.2852 % / 2.6898 % ||T1||/||T2|| : 5.7108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.975459 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.108535 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.050615 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041048 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.061501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7438 % Double Excitation Contribution (+/-): 20.8705 % / 77.3856 % ||T1||/||T2|| : 0.1332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.030467 | | 3 1 | 1 3 | 5 | | 0.098057 | | 3 1 | 2 3 | 6 | | -0.037036 | | 4 2 | 1 1 | 7 | | 0.030467 | | 7 5 | 1 2 | 16 | | 0.063591 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.585826 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.445722 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.609304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.026411 Printed all double excitations greater than 0.198248 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419395 11.412331 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419396 11.412343 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.868498197042200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1062 % Double Excitation Contribution (+/-): 0.2808 % / 2.6130 % ||T1||/||T2|| : 5.7928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.975885 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.106462 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.050007 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040602 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.060054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197085 Printed all double excitations greater than 0.034023 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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= 0.879398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6951290813 18.9154245075 2 0.7306113354 19.8809457544 3 0.8005523424 21.7841373699 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.592765031672513 @@ 4 2 -108.557282777649547 @@ 4 3 -108.487341770574716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1825 % Double Excitation Contribution : 99.8175 % ||T1||/||T2|| : 0.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.038433 | | 8 5 | 1 2 | 9 | | -0.017012 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.317191 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.925031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.008544 Printed all double excitations greater than 0.199817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8809 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.490471 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.490471 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.490471 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.490471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 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 : 21.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0122 % Double Excitation Contribution : 99.9878 % ||T1||/||T2|| : 0.0111 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 | 6 | | 0.003263 | | 3 2 | 1 1 | 4 | | 0.003263 | | 8 5 | 1 2 | 9 | | -0.009768 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.438678 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.522009 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.438677 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.522009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.002213 Printed all double excitations greater than 0.199988 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= 0.800552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697882 18.990346 2 0.732247 19.925457 3 0.802760 21.844212 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= 0.802760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697808 18.988314 2 0.732202 19.924236 3 0.802700 21.842584 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.485193904082550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1846 % Double Excitation Contribution : 99.8154 % ||T1||/||T2|| : 0.0430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.038585 | | 8 5 | 1 2 | 9 | | -0.017235 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.320725 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.924076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.008593 Printed all double excitations greater than 0.199815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9242 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.490446 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.490446 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.490446 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.490446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 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 : 21.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0129 % Double Excitation Contribution : 99.9871 % ||T1||/||T2|| : 0.0114 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 | 6 | | 0.004028 | | 3 2 | 1 1 | 4 | | 0.004028 | | 8 5 | 1 2 | 9 | | -0.009458 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.442478 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.519780 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.442479 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.519779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.002270 Printed all double excitations greater than 0.199987 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= 0.732202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700131 19.051539 2 0.733606 19.962429 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= 0.733606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700086 19.050312 2 0.733578 19.961683 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.554315745775270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1863 % Double Excitation Contribution : 99.8137 % ||T1||/||T2|| : 0.0432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.038716 | | 8 5 | 1 2 | 9 | | -0.017412 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.323538 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.923311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.008633 Printed all double excitations greater than 0.199814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9617 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.490429 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.490429 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.490429 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.490429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.700086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701147 19.079192 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701114 19.078287 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.586779952672970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1871 % Double Excitation Contribution : 99.8129 % ||T1||/||T2|| : 0.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.038773 | | 8 5 | 1 2 | 9 | | -0.017492 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.324766 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.922968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.008651 Printed all double excitations greater than 0.199813 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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= 0.784842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6576589628 17.8958107167 2 0.6659331204 18.1209619963 3 0.7124217869 19.3859829619 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.630235150170634 @@ 4 2 -108.621960992640524 @@ 4 3 -108.575472326136719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2660 % Double Excitation Contribution (+/-): 0.0566 % / 99.6775 % ||T1||/||T2|| : 0.0516 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 | 6 | | 0.034844 | | 2 3 | 2 1 | 7 | | -0.010500 | | 3 2 | 1 1 | 4 | | 0.034844 | | 3 2 | 2 1 | 5 | | -0.010500 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498873 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.476352 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498873 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.010315 Printed all double excitations greater than 0.199734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0100 % Double Excitation Contribution (+/-): 0.5128 % / 99.4771 % ||T1||/||T2|| : 0.0100 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 | 6 | | -0.007086 | | 3 2 | 1 1 | 4 | | 0.007086 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.300987 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.911472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.002004 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8195 % Double Excitation Contribution (+/-): 0.2037 % / 98.9768 % ||T1||/||T2|| : 0.0909 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 | 6 | | 0.060380 | | 2 3 | 2 1 | 7 | | -0.021250 | | 3 2 | 1 1 | 4 | | -0.060380 | | 3 2 | 2 1 | 5 | | 0.021250 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.492229 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.460309 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492229 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.460309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.018105 Printed all double excitations greater than 0.199179 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= 0.712422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659192 17.937523 2 0.668435 18.189041 3 0.714163 19.433359 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= 0.714163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659156 17.936541 2 0.668376 18.187447 3 0.714122 19.432260 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.573771687394711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2678 % Double Excitation Contribution (+/-): 0.0565 % / 99.6756 % ||T1||/||T2|| : 0.0518 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 | 6 | | 0.034976 | | 2 3 | 2 1 | 7 | | -0.010499 | | 3 2 | 1 1 | 4 | | 0.034976 | | 3 2 | 2 1 | 5 | | -0.010499 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498846 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.476317 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498846 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.010351 Printed all double excitations greater than 0.199732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0095 % Double Excitation Contribution (+/-): 0.5163 % / 99.4742 % ||T1||/||T2|| : 0.0097 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 | 6 | | -0.006884 | | 3 2 | 1 1 | 4 | | 0.006884 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.304310 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.911176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.001947 Printed all double excitations greater than 0.199991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8338 % Double Excitation Contribution (+/-): 0.2013 % / 98.9649 % ||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 3 | 1 1 | 6 | | 0.060931 | | 2 3 | 2 1 | 7 | | -0.021361 | | 3 2 | 1 1 | 4 | | -0.060931 | | 3 2 | 2 1 | 5 | | 0.021361 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.493138 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.460295 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493138 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.460295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.018262 Printed all double excitations greater than 0.199164 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= 0.668376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660094 17.962072 2 0.669889 18.228599 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= 0.669889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660063 17.961240 2 0.669839 18.227256 Converged root to diff. 0.000049 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.618054752254167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2695 % Double Excitation Contribution (+/-): 0.0565 % / 99.6740 % ||T1||/||T2|| : 0.0520 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 | 6 | | 0.035093 | | 2 3 | 2 1 | 7 | | -0.010501 | | 3 2 | 1 1 | 4 | | 0.035093 | | 3 2 | 2 1 | 5 | | -0.010501 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498837 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.476287 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498837 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.010383 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0092 % Double Excitation Contribution (+/-): 0.5184 % / 99.4725 % ||T1||/||T2|| : 0.0096 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 | 6 | | -0.006767 | | 3 2 | 1 1 | 4 | | 0.006767 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.306185 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.911027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.001914 Printed all double excitations greater than 0.199991 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.660063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660262 17.966632 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.660262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660258 17.966523 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.627636515747398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2695 % Double Excitation Contribution (+/-): 0.0565 % / 99.6740 % ||T1||/||T2|| : 0.0520 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 | 6 | | 0.035093 | | 2 3 | 2 1 | 7 | | -0.010501 | | 3 2 | 1 1 | 4 | | 0.035093 | | 3 2 | 2 1 | 5 | | -0.010501 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498837 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.476287 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498837 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.010383 Printed all double excitations greater than 0.199730 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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= 0.814447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3790316121 10.3139748246 2 0.5777735839 15.7220189780 3 0.8095725861 22.0295906868 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.908862500899673 @@ 5 2 -108.710120529094368 @@ 5 3 -108.478321526879341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3517 % Double Excitation Contribution : 3.6483 % ||T1||/||T2|| : 5.1391 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 | 19 | | -0.690067 | | 7 3 | 1 1 | 22 | | 0.690067 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039286 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039286 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.049606 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.074947 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049606 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.074947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8068 % Double Excitation Contribution : 3.1932 % ||T1||/||T2|| : 5.5060 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 | 19 | | 0.666808 | | 7 3 | 1 1 | 22 | | 0.666808 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053508 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057481 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053508 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5846 % Double Excitation Contribution : 8.4154 % ||T1||/||T2|| : 3.2989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.943991 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.084689 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.064271 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104191 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104191 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.092611 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.059849 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.092611 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.059849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.191400 Printed all double excitations greater than 0.058019 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= 0.809573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379069 10.314982 2 0.577873 15.724726 3 0.809583 22.029882 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.478310806435715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3523 % Double Excitation Contribution : 3.6477 % ||T1||/||T2|| : 5.1395 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 | 19 | | -0.690068 | | 7 3 | 1 1 | 22 | | 0.690068 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039285 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039285 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.049599 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.074927 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049599 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.074927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8069 % Double Excitation Contribution : 3.1931 % ||T1||/||T2|| : 5.5061 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 | 19 | | 0.666793 | | 7 3 | 1 1 | 22 | | 0.666793 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053506 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057464 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053506 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5880 % Double Excitation Contribution : 8.4120 % ||T1||/||T2|| : 3.2997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.944006 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.084675 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.064263 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104164 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104164 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.092576 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.059842 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.092576 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.059842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.191403 Printed all double excitations greater than 0.058007 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= 0.577873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380667 10.358466 2 0.582052 15.838441 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= 0.582052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380641 10.357778 2 0.581989 15.836714 Converged root to diff. 0.000063 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.705905566487516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3968 % Double Excitation Contribution : 3.6032 % ||T1||/||T2|| : 5.1724 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 | 19 | | -0.690189 | | 7 3 | 1 1 | 22 | | 0.690189 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039235 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039235 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.049289 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.073500 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049289 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.073500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.037964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8255 % Double Excitation Contribution : 3.1745 % ||T1||/||T2|| : 5.5228 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 | 19 | | 0.666157 | | 7 3 | 1 1 | 22 | | 0.666157 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053332 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.056408 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053332 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.056408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035634 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381802 10.389348 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381796 10.389185 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.906098583194279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4276 % Double Excitation Contribution : 3.5724 % ||T1||/||T2|| : 5.1954 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 | 19 | | -0.690272 | | 7 3 | 1 1 | 22 | | 0.690272 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039190 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039190 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.049070 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.072514 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049070 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.072514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.037802 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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= 0.753597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2749216712 7.4809992226 2 0.3233534958 8.7988962111 3 0.7421455667 20.1948081557 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.012972441803512 @@ 5 2 -108.964540617156004 @@ 5 3 -108.545748546282326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4802 % Double Excitation Contribution (+/-): 0.1318 % / 0.3880 % ||T1||/||T2|| : 13.8337 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 | 19 | | 0.696358 | | 7 3 | 1 1 | 22 | | 0.696358 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006096 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005656 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006096 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005656 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003922 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003922 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003753 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003753 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003752 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002998 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004652 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010433 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008462 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002953 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003364 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002990 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006008 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003484 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003629 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005754 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008215 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003752 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002998 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004652 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002990 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005754 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008215 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011264 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.003965 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008462 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009836 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002953 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010433 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003364 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006008 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003484 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003629 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005400 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003884 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005400 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003884 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003293 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003058 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011223 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003897 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011223 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005847 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003129 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003456 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003954 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003233 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004512 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003860 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004624 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005824 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006997 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003248 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006997 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002903 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003417 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006266 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003026 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004257 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004409 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005912 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003376 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003025 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013890 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003371 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004357 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003015 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003266 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011302 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011302 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003266 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008083 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005051 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011223 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003293 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003058 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011223 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003897 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005847 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003129 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003456 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003954 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006997 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003233 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003860 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004624 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005824 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004512 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006997 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003248 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003026 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003266 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002903 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003417 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006266 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003025 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013890 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.004409 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005912 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003015 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004257 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003376 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011302 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003371 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004357 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003266 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008083 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011302 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005051 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002998 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002998 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.003965 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011264 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.002884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4522 % Double Excitation Contribution (+/-): 0.0897 % / 0.4582 % ||T1||/||T2|| : 13.4737 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 | 19 | | 0.698436 | | 7 3 | 1 1 | 22 | | -0.698436 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005889 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005653 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005889 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005653 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003533 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003533 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.004012 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.004012 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004211 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003254 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005223 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010042 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.006490 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012936 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003700 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004003 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003336 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005658 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003682 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003728 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005531 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008135 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014549 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003502 | | 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003029 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004211 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003254 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005223 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003336 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005531 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008135 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014549 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003029 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006820 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006490 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003502 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004163 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012936 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010042 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003700 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004003 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005658 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003682 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003728 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005240 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003753 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005240 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003753 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003236 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003150 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011402 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003940 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003847 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005466 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003272 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003759 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003985 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003055 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004610 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003950 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004683 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005747 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006794 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003244 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.002983 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006074 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002987 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005976 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004540 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004376 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004018 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006178 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003280 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003665 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014368 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003352 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004397 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003123 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003834 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011090 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003418 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004142 | | 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.003014 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004975 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003847 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003236 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003150 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011402 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003940 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005466 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003272 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003759 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003985 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003055 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003950 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004683 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005747 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004610 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006794 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003244 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002987 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003418 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005976 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.002983 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006074 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004540 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004142 | | 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.003014 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003665 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014368 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004018 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006178 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004376 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003280 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003352 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004397 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003123 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003834 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011090 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004975 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004842 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006614 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003041 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004008 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004539 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004340 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.007069 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003583 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004842 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006614 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003041 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004008 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006820 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004539 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003583 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004163 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004340 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.007069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6639 % Double Excitation Contribution (+/-): 0.3343 % / 8.0018 % ||T1||/||T2|| : 3.3160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.938625 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.177250 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.177250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057745 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= 0.742146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274952 7.481819 2 0.323406 8.800315 3 0.742208 20.196512 Converged root to diff. -0.000063 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.545685930041344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4802 % Double Excitation Contribution (+/-): 0.1318 % / 0.3880 % ||T1||/||T2|| : 13.8339 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 | 19 | | 0.696357 | | 7 3 | 1 1 | 22 | | 0.696357 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006096 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005656 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006096 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005656 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003922 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003922 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003753 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003753 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003752 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002998 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004652 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010432 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008462 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002953 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003364 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002990 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006009 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003484 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003629 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005754 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008215 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003752 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002998 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004652 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002990 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005754 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008215 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011264 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.003965 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008462 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009836 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002953 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010432 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003364 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006009 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003484 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003629 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005400 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003884 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005400 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003884 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003293 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003058 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011223 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003897 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011223 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005847 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003129 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003456 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003954 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003233 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004511 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003860 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004624 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005824 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006997 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003248 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006997 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002903 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003417 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006266 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003026 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004257 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004409 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005912 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003376 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003026 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013889 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003371 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004356 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003015 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003266 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011302 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011302 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003266 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008082 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005051 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011223 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003293 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003058 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011223 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003897 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005847 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003129 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003456 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003954 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006997 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003233 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003860 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004624 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005824 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004511 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006997 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003248 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003026 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003266 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002903 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003417 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006266 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003026 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013889 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.004409 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005912 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003015 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004257 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003376 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011302 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003371 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004356 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003266 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008082 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011302 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005051 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002998 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002998 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.003965 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011264 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.002884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4522 % Double Excitation Contribution (+/-): 0.0897 % / 0.4582 % ||T1||/||T2|| : 13.4737 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 | 19 | | 0.698436 | | 7 3 | 1 1 | 22 | | -0.698436 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005889 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005653 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005889 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005653 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003533 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003533 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.004012 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.004012 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004211 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003254 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005223 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010042 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.006490 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012936 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003700 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004003 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003336 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005658 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003682 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003728 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005531 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008135 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014549 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003502 | | 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003029 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004211 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003254 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005223 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003336 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005531 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008135 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014549 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003029 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006820 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006490 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003502 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004163 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012936 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010042 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003700 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004003 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005658 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003682 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003728 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005240 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003753 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005240 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003753 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003236 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003150 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011402 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003940 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003847 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005466 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003272 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003759 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003985 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003055 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004610 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003950 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004683 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005747 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006794 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003244 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.002983 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006074 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002987 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005976 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004540 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004376 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004018 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006178 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003280 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003665 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014368 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003352 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004397 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003123 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003834 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011090 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003418 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004142 | | 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.003014 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004975 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003847 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003236 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003150 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011402 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003940 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005466 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003272 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003759 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003985 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003055 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003950 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004683 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005747 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004610 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006794 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003244 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002987 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003418 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005976 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.002983 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006074 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004540 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004142 | | 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.003014 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003665 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014368 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004018 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006178 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004376 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003280 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003352 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004397 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003123 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003834 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011090 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004975 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004842 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006614 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003041 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004008 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004539 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004340 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.007069 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003583 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004842 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006614 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003041 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004008 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006820 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004539 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003583 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004163 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004340 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.007069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7080 % Double Excitation Contribution (+/-): 0.3338 % / 7.9583 % ||T1||/||T2|| : 3.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.938844 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.176666 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.176666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191529 Printed all double excitations greater than 0.057592 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= 0.323406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276011 7.510643 2 0.325115 8.846826 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= 0.325115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276008 7.510553 2 0.325109 8.846676 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.962784746862681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4838 % Double Excitation Contribution (+/-): 0.1312 % / 0.3849 % ||T1||/||T2|| : 13.8830 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 | 19 | | 0.696287 | | 7 3 | 1 1 | 22 | | 0.696287 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006102 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005660 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006102 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005660 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003942 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003942 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003759 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003759 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003735 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002989 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004576 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010331 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008352 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002916 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003333 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002979 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005991 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003483 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003621 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005731 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008187 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003735 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002989 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004576 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002979 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005731 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008187 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011180 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.004032 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008352 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009877 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002916 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010331 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003333 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005991 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003483 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003621 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005420 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003901 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005420 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003901 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003274 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003045 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011196 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003891 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011196 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005795 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003105 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003449 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003953 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003203 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004498 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003857 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004615 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005819 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006985 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003251 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006985 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002913 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003428 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006273 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003019 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004233 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004330 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005848 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003375 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.002923 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013746 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003356 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004327 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003014 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003267 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011282 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011282 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003267 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008070 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005049 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011196 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003274 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003045 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011196 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003891 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005795 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003105 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003449 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003953 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006985 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003203 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003857 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004615 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005819 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004498 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006985 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003251 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003019 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003267 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002913 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003428 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006273 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.002923 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013746 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.004330 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005848 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003014 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004233 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003375 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011282 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003356 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004327 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003267 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008070 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011282 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005049 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002989 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002989 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.004032 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011180 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.002874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4548 % Double Excitation Contribution (+/-): 0.0888 % / 0.4564 % ||T1||/||T2|| : 13.5057 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 | 19 | | 0.698381 | | 7 3 | 1 1 | 22 | | -0.698381 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005897 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005663 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005897 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005663 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003551 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003551 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.004020 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.004020 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004208 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003245 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005152 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.009937 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.006654 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.013068 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003650 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003965 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003329 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005637 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003683 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003721 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005513 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008110 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014483 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003493 | | 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003016 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004208 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003245 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005152 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003329 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005513 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008110 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014483 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003016 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006696 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006654 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003493 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004113 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.013068 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.009937 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003650 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003965 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005637 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003683 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003721 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005257 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003768 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005257 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003768 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003219 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003139 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011374 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003936 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003837 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005428 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003251 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003754 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003986 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003037 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004599 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003949 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004676 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005745 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006781 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003249 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002957 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003000 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006083 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002981 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005969 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004539 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004356 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003935 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006121 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003280 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003558 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014242 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003344 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004370 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003123 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003828 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011062 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003424 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004139 | | 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.003008 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004970 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003837 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003219 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003139 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011374 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003936 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005428 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003251 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003754 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003986 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003037 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003949 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004676 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005745 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004599 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006781 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003249 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002981 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003424 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.002957 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005969 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003000 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006083 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004539 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004139 | | 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.003008 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003558 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014242 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003935 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006121 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004356 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003280 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003344 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004370 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003123 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003828 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011062 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004970 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004836 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006598 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003042 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.003996 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004508 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004332 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.007052 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003563 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004836 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006598 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003042 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.003996 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006696 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004508 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003563 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004113 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004332 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.007052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002954 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276115 7.513461 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276114 7.513456 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 -109.011779679891589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4842 % Double Excitation Contribution (+/-): 0.1311 % / 0.3847 % ||T1||/||T2|| : 13.8880 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 | 19 | | 0.696282 | | 7 3 | 1 1 | 22 | | 0.696282 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006099 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005658 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006099 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005658 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003942 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003942 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003756 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003756 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003731 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002987 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004570 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010325 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008347 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002914 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003335 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002976 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005990 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003484 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003620 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005730 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008182 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003731 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002987 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004570 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002976 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005730 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008182 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011174 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.004033 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008347 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009877 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002914 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010325 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003335 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005990 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003484 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003620 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005419 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003901 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005419 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003901 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003272 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003044 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011194 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003891 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011194 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005792 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003103 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003448 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003953 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003199 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004495 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003855 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004615 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005818 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006984 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003251 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006984 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002913 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003425 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006274 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003018 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004230 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004326 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005845 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003375 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.002918 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013734 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003357 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004324 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003011 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003266 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011280 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011280 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003266 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008066 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005048 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011194 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003272 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003044 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011194 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003891 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005792 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003103 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003448 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003953 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006984 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003199 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003855 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004615 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005818 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004495 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006984 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003251 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003018 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003266 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002913 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003425 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006274 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.002918 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013734 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.004326 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005845 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003011 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004230 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003375 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011280 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003357 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004324 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003266 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008066 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011280 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005048 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002987 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002987 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.004033 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011174 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.002873 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 0.910421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3438328815 9.3561686421 2 0.8249693520 22.4485579995 3 0.8578099531 23.3421962118 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.944061231517338 @@ 6 2 -108.462924760971205 @@ 6 3 -108.430084159943647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6904 % Double Excitation Contribution : 7.3096 % ||T1||/||T2|| : 3.5610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.954983 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.059443 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.175477 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.110440 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192552 Printed all double excitations greater than 0.054073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.5770 % Double Excitation Contribution : 53.4230 % ||T1||/||T2|| : 0.9337 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 | 10 | | 0.519776 | | 6 1 | 1 2 | 4 | | 0.403880 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.560715 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.392919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.136495 Printed all double excitations greater than 0.146182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3590 % Double Excitation Contribution : 31.6410 % ||T1||/||T2|| : 1.4698 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 | 10 | | -0.790098 | | 6 1 | 1 2 | 4 | | 0.207693 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.262812 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.143619 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.235279 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.354471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.165359 Printed all double excitations greater than 0.112501 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= 0.857810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343947 9.359269 2 0.826099 22.479309 3 0.858568 23.362813 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= 0.858568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343945 9.359233 2 0.826083 22.478871 3 0.858557 23.362527 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.429337034319786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7254 % Double Excitation Contribution : 7.2746 % ||T1||/||T2|| : 3.5702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.955166 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.059371 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174968 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.110089 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192588 Printed all double excitations greater than 0.053943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.7721 % Double Excitation Contribution : 52.2279 % ||T1||/||T2|| : 0.9564 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 | 10 | | 0.532957 | | 6 1 | 1 2 | 4 | | 0.401673 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.554795 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.386479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.138235 Printed all double excitations greater than 0.144538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5131 % Double Excitation Contribution : 32.4869 % ||T1||/||T2|| : 1.4416 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 | 10 | | -0.782455 | | 6 1 | 1 2 | 4 | | 0.215782 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.272488 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.145473 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.232982 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.359997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.164333 Printed all double excitations greater than 0.113995 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= 0.826083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344015 9.361126 2 0.826743 22.496828 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= 0.826743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344014 9.361095 2 0.826730 22.496467 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.461164130733692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7459 % Double Excitation Contribution : 7.2541 % ||T1||/||T2|| : 3.5757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.955274 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.059337 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174671 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109870 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.5008 % Double Excitation Contribution : 51.4992 % ||T1||/||T2|| : 0.9705 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 | 10 | | 0.540934 | | 6 1 | 1 2 | 4 | | 0.400202 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.551129 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.382534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.139285 Printed all double excitations greater than 0.143526 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344984 9.387487 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344982 9.387447 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.942911770143112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9950 % Double Excitation Contribution : 7.0050 % ||T1||/||T2|| : 3.6436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.956588 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058864 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.171041 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.107278 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192868 Printed all double excitations greater than 0.052934 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 0.861909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2917397003 7.9386410737 2 0.7759164673 21.1137611069 3 0.8077996036 21.9813453780 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.996154412717232 @@ 6 2 -108.511977645687068 @@ 6 3 -108.480094509407920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5371 % Double Excitation Contribution (+/-): 0.2751 % / 1.1879 % ||T1||/||T2|| : 8.2071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.983786 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036065 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063683 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034319 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3059 % Double Excitation Contribution (+/-): 15.7207 % / 66.9734 % ||T1||/||T2|| : 0.4575 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 | 10 | | 0.342981 | | 6 1 | 1 2 | 4 | | 0.192420 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.534743 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.385936 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.584121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.083201 Printed all double excitations greater than 0.181873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5699 % Double Excitation Contribution (+/-): 0.2351 % / 5.1949 % ||T1||/||T2|| : 4.1732 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 | 10 | | 0.920117 | | 6 1 | 1 2 | 4 | | -0.227034 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.050141 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.154555 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.122196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194494 Printed all double excitations greater than 0.046605 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= 0.807800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291873 7.942269 2 0.777527 21.157576 3 0.808281 21.994439 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= 0.808281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291873 7.942257 2 0.777514 21.157221 3 0.808278 21.994373 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.479615764248251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5422 % Double Excitation Contribution (+/-): 0.2741 % / 1.1836 % ||T1||/||T2|| : 8.2218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.983810 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036006 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063517 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034231 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0098 % Double Excitation Contribution (+/-): 15.5123 % / 66.4779 % ||T1||/||T2|| : 0.4687 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 | 10 | | 0.353002 | | 6 1 | 1 2 | 4 | | 0.192074 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.532636 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.383306 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.582147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.084876 Printed all double excitations greater than 0.181097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6396 % Double Excitation Contribution (+/-): 0.2424 % / 5.1181 % ||T1||/||T2|| : 4.2018 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 | 10 | | 0.920249 | | 6 1 | 1 2 | 4 | | -0.228019 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.046882 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.152438 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.123220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194566 Printed all double excitations greater than 0.046305 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= 0.777514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291943 7.944180 2 0.778395 21.181207 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= 0.778395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291942 7.944158 2 0.778373 21.180612 Converged root to diff. 0.000022 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.509520936196225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5446 % Double Excitation Contribution (+/-): 0.2738 % / 1.1816 % ||T1||/||T2|| : 8.2286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.983821 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035976 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063441 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034200 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4293 % Double Excitation Contribution (+/-): 15.3862 % / 66.1845 % ||T1||/||T2|| : 0.4753 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 | 10 | | 0.358932 | | 6 1 | 1 2 | 4 | | 0.191709 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.531469 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.381704 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.580906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.085859 Printed all double excitations greater than 0.180633 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292985 7.972536 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292985 7.972516 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.994909526691146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5832 % Double Excitation Contribution (+/-): 0.2668 % / 1.1500 % ||T1||/||T2|| : 8.3416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.984004 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035515 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062154 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033481 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023806 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 0.910421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3438328815 9.3561686421 2 0.8249693520 22.4485579995 3 0.8578099531 23.3421962118 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.944061231517338 @@ 7 2 -108.462924760971205 @@ 7 3 -108.430084159943647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6904 % Double Excitation Contribution : 7.3096 % ||T1||/||T2|| : 3.5610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.954983 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.059443 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.175477 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.110440 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192552 Printed all double excitations greater than 0.054073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.5770 % Double Excitation Contribution : 53.4230 % ||T1||/||T2|| : 0.9337 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 | 11 | | 0.519776 | | 7 1 | 1 2 | 4 | | 0.403880 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.560715 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.392919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.136495 Printed all double excitations greater than 0.146182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3590 % Double Excitation Contribution : 31.6410 % ||T1||/||T2|| : 1.4698 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 | 11 | | -0.790098 | | 7 1 | 1 2 | 4 | | 0.207693 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.262812 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.143619 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.354471 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.235279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.165359 Printed all double excitations greater than 0.112501 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= 0.857810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343947 9.359269 2 0.826099 22.479309 3 0.858568 23.362813 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= 0.858568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343945 9.359233 2 0.826083 22.478871 3 0.858557 23.362527 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.429337034319786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7254 % Double Excitation Contribution : 7.2746 % ||T1||/||T2|| : 3.5702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.955166 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.059371 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174968 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.110089 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192588 Printed all double excitations greater than 0.053943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.7721 % Double Excitation Contribution : 52.2279 % ||T1||/||T2|| : 0.9564 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 | 11 | | 0.532957 | | 7 1 | 1 2 | 4 | | 0.401673 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.554795 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.386479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.138235 Printed all double excitations greater than 0.144538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5131 % Double Excitation Contribution : 32.4869 % ||T1||/||T2|| : 1.4416 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 | 11 | | -0.782455 | | 7 1 | 1 2 | 4 | | 0.215782 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.272488 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.145473 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.359997 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.232982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.164333 Printed all double excitations greater than 0.113995 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= 0.826083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344015 9.361126 2 0.826743 22.496828 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= 0.826743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344014 9.361095 2 0.826730 22.496467 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.461164130733692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7459 % Double Excitation Contribution : 7.2541 % ||T1||/||T2|| : 3.5757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.955274 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.059337 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174671 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109870 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.5008 % Double Excitation Contribution : 51.4992 % ||T1||/||T2|| : 0.9705 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 | 11 | | 0.540934 | | 7 1 | 1 2 | 4 | | 0.400202 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.551129 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.382534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.139285 Printed all double excitations greater than 0.143526 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344984 9.387487 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344982 9.387447 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.942911770143112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9950 % Double Excitation Contribution : 7.0050 % ||T1||/||T2|| : 3.6436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.956588 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058864 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.171041 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.107278 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192868 Printed all double excitations greater than 0.052934 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 0.861909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2917397003 7.9386410737 2 0.7759164673 21.1137611069 3 0.8077996036 21.9813453780 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.996154412717232 @@ 7 2 -108.511977645687068 @@ 7 3 -108.480094509407920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5371 % Double Excitation Contribution (+/-): 0.2751 % / 1.1879 % ||T1||/||T2|| : 8.2071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.983786 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036065 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034319 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063683 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3059 % Double Excitation Contribution (+/-): 15.7207 % / 66.9734 % ||T1||/||T2|| : 0.4575 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 | 11 | | 0.342981 | | 7 1 | 1 2 | 4 | | 0.192420 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.534743 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.385936 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.584121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.083201 Printed all double excitations greater than 0.181873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5699 % Double Excitation Contribution (+/-): 0.2351 % / 5.1949 % ||T1||/||T2|| : 4.1732 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 | 11 | | 0.920117 | | 7 1 | 1 2 | 4 | | -0.227034 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.050141 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.122196 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.154555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194494 Printed all double excitations greater than 0.046605 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= 0.807800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291873 7.942269 2 0.777527 21.157576 3 0.808281 21.994439 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= 0.808281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291873 7.942257 2 0.777514 21.157221 3 0.808278 21.994373 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.479615764248237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5422 % Double Excitation Contribution (+/-): 0.2741 % / 1.1836 % ||T1||/||T2|| : 8.2218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.983810 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036006 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034231 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063517 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0098 % Double Excitation Contribution (+/-): 15.5123 % / 66.4779 % ||T1||/||T2|| : 0.4687 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 | 11 | | 0.353002 | | 7 1 | 1 2 | 4 | | 0.192074 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.532636 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.383306 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.582147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.084876 Printed all double excitations greater than 0.181097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6396 % Double Excitation Contribution (+/-): 0.2424 % / 5.1181 % ||T1||/||T2|| : 4.2018 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 | 11 | | 0.920249 | | 7 1 | 1 2 | 4 | | -0.228019 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.046882 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.123220 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.152438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194566 Printed all double excitations greater than 0.046305 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= 0.777514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291943 7.944180 2 0.778395 21.181207 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= 0.778395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291942 7.944158 2 0.778373 21.180612 Converged root to diff. 0.000022 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.509520936196225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5446 % Double Excitation Contribution (+/-): 0.2738 % / 1.1816 % ||T1||/||T2|| : 8.2286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.983821 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035976 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034200 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063441 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4293 % Double Excitation Contribution (+/-): 15.3862 % / 66.1845 % ||T1||/||T2|| : 0.4753 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 | 11 | | 0.358932 | | 7 1 | 1 2 | 4 | | 0.191709 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.531469 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.381704 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.580906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.085859 Printed all double excitations greater than 0.180633 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292985 7.972536 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292985 7.972516 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.994909526691146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5832 % Double Excitation Contribution (+/-): 0.2668 % / 1.1500 % ||T1||/||T2|| : 8.3416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.984004 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035515 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033481 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062154 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023806 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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= 1.033494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3630542955 9.8792099240 2 0.3771497569 10.2627669385 3 0.9252930460 25.1785045822 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.924839817499091 @@ 8 2 -108.910744356145798 @@ 8 3 -108.362601066974591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9686 % Double Excitation Contribution : 2.0314 % ||T1||/||T2|| : 6.9445 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 | 7 | | -0.694969 | | 7 2 | 1 1 | 4 | | 0.694969 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007406 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007406 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006371 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006371 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011048 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010755 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011048 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010755 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012762 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008063 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.018790 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014598 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015490 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020798 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014211 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015784 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005811 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014455 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006813 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005811 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012762 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008063 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015490 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020798 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.018790 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014598 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014211 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014455 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006813 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015784 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009911 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007137 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009911 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007137 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022122 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006812 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022122 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010651 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006704 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008071 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013709 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007755 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009568 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011234 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013709 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011936 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005823 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009141 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006564 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005916 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011936 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009141 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022643 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006839 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005916 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022643 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006564 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010435 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006812 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022122 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022122 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010651 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006704 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008071 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007755 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009568 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011234 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013709 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013709 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006564 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011936 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005823 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009141 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009141 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005916 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011936 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006839 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022643 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006564 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005916 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022643 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010435 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012762 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010677 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014211 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011313 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016005 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008063 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.008567 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006603 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019569 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011259 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006880 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007452 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016878 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007730 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020899 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008063 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010677 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012762 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016878 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011313 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.008567 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006603 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020899 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011259 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006880 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007452 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007730 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014211 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019569 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.005701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2976 % Double Excitation Contribution : 3.7024 % ||T1||/||T2|| : 5.1000 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 | 7 | | 0.689916 | | 7 2 | 1 1 | 4 | | 0.689916 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.049931 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.076707 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.049931 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.076707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0357 % Double Excitation Contribution : 99.9643 % ||T1||/||T2|| : 0.0189 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 | 7 | | -0.012857 | | 7 2 | 1 1 | 4 | | 0.012857 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.683436 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.683436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.003780 Printed all double excitations greater than 0.199964 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= 0.925293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363893 9.902024 2 0.378133 10.289521 3 0.929209 25.285076 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= 0.929209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363865 9.901271 2 0.378100 10.288635 3 0.929073 25.281365 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= 0.929073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363866 9.901297 2 0.378102 10.288666 3 0.929078 25.281494 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.358816260581420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9670 % Double Excitation Contribution : 2.0330 % ||T1||/||T2|| : 6.9417 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 | 7 | | -0.694941 | | 7 2 | 1 1 | 4 | | 0.694941 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007412 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007412 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006384 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006384 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011056 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010765 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011056 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010765 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012754 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008056 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.018880 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014693 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015559 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020873 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014201 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015780 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005819 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014447 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006816 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005819 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012754 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008056 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015559 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020873 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.018880 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014693 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014201 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014447 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006816 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015780 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009924 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007148 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009924 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007148 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022112 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006816 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022112 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010630 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006688 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008069 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013704 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007753 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009566 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011233 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013704 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011935 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005819 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009147 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006565 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005912 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011935 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009147 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022635 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006840 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005912 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022635 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006565 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010436 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006816 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022112 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022112 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010630 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006688 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008069 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007753 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009566 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011233 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013704 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013704 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006565 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011935 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005819 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009147 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009147 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005912 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011935 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006840 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022635 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006565 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005912 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022635 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010436 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012754 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010786 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014201 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011255 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015988 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008056 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.008504 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006598 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019543 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011248 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006879 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007448 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016966 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007690 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020877 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008056 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010786 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012754 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016966 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011255 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.008504 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006598 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020877 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011248 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006879 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007448 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007690 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014201 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019543 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.005703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3259 % Double Excitation Contribution : 3.6741 % ||T1||/||T2|| : 5.1203 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 | 7 | | 0.689994 | | 7 2 | 1 1 | 4 | | 0.689994 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.049757 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.075788 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.049757 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.075788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0350 % Double Excitation Contribution : 99.9650 % ||T1||/||T2|| : 0.0187 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 | 7 | | -0.012755 | | 7 2 | 1 1 | 4 | | 0.012755 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.683483 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.683483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.003743 Printed all double excitations greater than 0.199965 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= 0.378102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367067 9.988412 2 0.381815 10.389705 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= 0.381815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367051 9.987962 2 0.381795 10.389182 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.906098674500015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9635 % Double Excitation Contribution : 2.0365 % ||T1||/||T2|| : 6.9357 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 | 7 | | -0.694839 | | 7 2 | 1 1 | 4 | | 0.694839 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007438 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007438 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006435 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006435 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011085 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010811 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011085 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010811 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012717 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008027 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.019186 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015005 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015798 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.021112 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014160 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015758 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005848 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014409 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006828 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005848 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012717 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008027 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015798 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.021112 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.019186 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015005 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014160 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014409 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006828 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015758 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009975 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007199 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009975 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007199 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022067 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006824 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022067 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010525 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006616 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008064 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013683 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007744 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009553 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011227 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013683 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011924 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005799 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009159 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006570 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005897 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011924 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009159 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022595 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006845 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005897 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022595 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006570 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010432 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006824 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022067 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022067 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010525 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006616 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008064 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007744 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009553 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011227 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013683 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013683 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006570 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011924 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005799 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009159 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009159 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005897 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011924 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006845 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022595 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006570 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005897 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022595 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010432 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012717 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.011153 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014160 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011023 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015917 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008027 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.008242 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006579 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019430 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011205 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006879 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007427 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017260 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007544 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020779 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008027 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.011153 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012717 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017260 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011023 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.008242 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006579 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020779 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011205 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006879 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007427 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007544 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014160 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019430 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.005708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4279 % Double Excitation Contribution : 3.5721 % ||T1||/||T2|| : 5.1956 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 | 7 | | 0.690273 | | 7 2 | 1 1 | 4 | | 0.690273 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.049072 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.072500 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.049072 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.072500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.037800 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367116 9.989746 Converged root to diff. -0.000066 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.920777707686312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9635 % Double Excitation Contribution : 2.0365 % ||T1||/||T2|| : 6.9357 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 | 7 | | -0.694839 | | 7 2 | 1 1 | 4 | | 0.694839 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007438 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007438 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006435 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006435 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011085 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010811 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011085 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010811 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012717 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008027 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.019186 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015005 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015798 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.021112 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014160 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015758 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005848 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014409 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006828 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005848 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012717 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008027 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015798 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.021112 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.019186 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015005 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014160 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014409 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006828 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015758 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009975 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007199 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009975 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007199 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022067 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006824 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022067 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010525 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006616 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008064 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013683 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007744 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009553 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011227 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013683 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011924 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005799 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009159 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006570 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005897 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011924 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009159 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022595 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006845 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005897 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022595 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006570 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010432 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006824 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022067 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022067 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010525 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006616 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008064 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007744 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009553 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011227 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013683 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013683 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006570 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011924 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005799 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009159 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009159 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005897 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011924 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006845 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022595 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006570 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005897 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022595 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010432 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012717 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.011153 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014160 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011023 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015917 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008027 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.008242 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006579 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019430 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011205 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006879 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007427 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017260 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007544 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020779 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008027 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.011153 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012717 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017260 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011023 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.008242 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006579 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020779 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011205 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006879 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007427 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007544 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014160 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019430 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.005708 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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= 0.853248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3228480411 8.7851420869 2 0.3526192165 9.5952569806 3 0.7686339081 20.9155925898 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.965046071934395 @@ 8 2 -108.935274896477409 @@ 8 3 -108.519260204910850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4515 % Double Excitation Contribution (+/-): 0.0899 % / 0.4586 % ||T1||/||T2|| : 13.4659 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 | 7 | | 0.698452 | | 7 2 | 1 1 | 4 | | 0.698452 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004010 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004010 | | 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003528 | | 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003528 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005887 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005650 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005887 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005650 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003256 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006200 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006474 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010308 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008571 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004419 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007784 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003305 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003256 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006853 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010308 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004176 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008571 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006200 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006474 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007784 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003305 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004419 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005235 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003748 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005235 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003748 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011408 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003241 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003152 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003849 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003941 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005473 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003278 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003761 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003985 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006797 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003063 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003951 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004685 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005748 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004611 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003243 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002988 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.002978 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006070 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003417 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004143 | | 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003015 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005978 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004540 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004381 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004341 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.004040 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.006193 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003281 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003691 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014403 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003355 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004404 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011096 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003123 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003835 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004975 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003241 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003152 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003849 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003941 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011408 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005473 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003278 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003761 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003985 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003063 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004611 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003951 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004685 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005748 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003243 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006797 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003123 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005978 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.002978 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006070 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004540 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002988 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003835 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003691 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014403 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.004040 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.006193 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003281 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011096 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003355 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004404 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004381 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003417 | | 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003015 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004143 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004341 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004975 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004843 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006618 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005024 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007073 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005240 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005537 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008141 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003042 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.004012 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003716 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003338 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006560 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005664 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003681 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003730 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004212 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004307 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005720 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.004011 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010370 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003042 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.004012 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004212 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006853 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004176 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005024 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004307 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004843 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006618 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005720 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005240 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003716 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003338 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010370 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005664 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003681 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003730 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.004011 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007073 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006560 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005537 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9338 % Double Excitation Contribution (+/-): 0.1141 % / 0.9521 % ||T1||/||T2|| : 9.6328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.698156 | | 7 2 | 1 1 | 4 | | 0.698156 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.025327 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.038804 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.025327 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.038804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1219 % Double Excitation Contribution (+/-): 0.4075 % / 98.4705 % ||T1||/||T2|| : 0.1065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.056770 | | 8 1 | 1 3 | 3 | | 0.089050 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.690797 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.690797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.021184 Printed all double excitations greater than 0.198875 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= 0.768634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323284 8.796998 2 0.353229 9.611844 3 0.770786 20.974152 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= 0.770786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323274 8.796726 2 0.353216 9.611503 3 0.770734 20.972727 Converged root to diff. 0.000052 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.517160538655546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4521 % Double Excitation Contribution (+/-): 0.0897 % / 0.4582 % ||T1||/||T2|| : 13.4731 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 | 7 | | 0.698441 | | 7 2 | 1 1 | 4 | | 0.698441 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004011 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004011 | | 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003532 | | 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003532 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005888 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005653 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005888 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005653 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003253 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006209 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006495 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010306 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008586 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004415 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007774 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003305 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003253 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006820 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010306 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004164 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008586 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006209 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006495 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007774 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003305 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004415 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005239 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003752 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005239 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003752 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011401 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003236 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003150 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003848 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003941 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005465 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003276 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003759 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003985 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006794 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003061 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003950 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004684 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005748 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004611 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003244 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002988 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.002982 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006073 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003418 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004142 | | 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003014 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005975 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004539 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004377 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004339 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.004022 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.006181 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003281 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003664 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014377 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003354 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004399 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011089 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003122 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003833 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004973 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003236 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003150 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003848 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003941 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011401 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005465 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003276 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003759 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003985 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003061 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004611 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003950 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004684 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005748 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003244 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006794 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003122 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005975 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.002982 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006073 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004539 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002988 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003833 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003664 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014377 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.004022 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.006181 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003281 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011089 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003354 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004399 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004377 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003418 | | 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003014 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004142 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004339 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004973 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004842 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006614 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005046 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007069 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005228 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005535 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008136 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003041 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.004009 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003710 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003337 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006550 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005658 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003682 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003728 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004211 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004272 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005741 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.004004 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010356 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003041 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.004009 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004211 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006820 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004164 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005046 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004272 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004842 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006614 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005741 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005228 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003710 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003337 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010356 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005658 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003682 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003728 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.004004 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007069 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006550 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005535 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9403 % Double Excitation Contribution (+/-): 0.1139 % / 0.9458 % ||T1||/||T2|| : 9.6624 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 | 7 | | -0.698164 | | 7 2 | 1 1 | 4 | | 0.698164 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.025249 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.038476 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.025249 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.038476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1283 % Double Excitation Contribution (+/-): 0.4056 % / 98.4662 % ||T1||/||T2|| : 0.1068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.057002 | | 8 1 | 1 3 | 3 | | 0.089267 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.690781 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.690781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.021244 Printed all double excitations greater than 0.198869 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= 0.353216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325011 8.843987 2 0.355650 9.677716 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= 0.355650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325002 8.843768 2 0.355640 9.677443 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.932254609269975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4546 % Double Excitation Contribution (+/-): 0.0889 % / 0.4566 % ||T1||/||T2|| : 13.5035 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 | 7 | | 0.698384 | | 7 2 | 1 1 | 4 | | 0.698384 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004020 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004020 | | 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003550 | | 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003550 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005897 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005662 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005897 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005662 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003246 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006265 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006561 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010323 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008627 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004407 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007746 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003303 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003246 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006703 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010323 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004116 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008627 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006265 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006561 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007746 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003303 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004407 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005256 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003767 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005256 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003767 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011376 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003220 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003140 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003838 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003937 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005431 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003252 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003755 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003987 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006782 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003039 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003949 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004677 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005745 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004600 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003248 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002981 | | 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.002956 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.002999 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006082 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003423 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004139 | | 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003009 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005970 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004539 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004357 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004333 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003940 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.006125 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003280 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003564 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014249 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003345 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004372 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011064 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003123 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003828 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004970 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003220 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003140 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003838 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003937 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011376 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005431 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003252 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003755 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003987 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003039 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004600 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003949 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004677 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005745 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003248 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006782 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003123 | | 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.002956 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005970 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.002999 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006082 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004539 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002981 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003828 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003564 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014249 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003940 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.006125 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003280 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011064 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003345 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004372 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004357 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003423 | | 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003009 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004139 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004333 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004970 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004836 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006599 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005120 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007053 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005156 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005515 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008112 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003042 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.003997 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003653 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003330 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006517 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005638 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003683 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003721 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004209 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004130 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005813 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003967 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010306 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003042 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.003997 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004209 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006703 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004116 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005120 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004130 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004836 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006599 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005813 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005156 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003653 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003330 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010306 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005638 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003683 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003721 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003967 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007053 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006517 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005515 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9659 % Double Excitation Contribution (+/-): 0.1129 % / 0.9212 % ||T1||/||T2|| : 9.7829 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 | 7 | | -0.698193 | | 7 2 | 1 1 | 4 | | 0.698193 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.024970 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.037173 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.024970 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.037173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020338 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325103 8.846499 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325103 8.846490 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.962791581060984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4546 % Double Excitation Contribution (+/-): 0.0889 % / 0.4566 % ||T1||/||T2|| : 13.5035 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 | 7 | | 0.698384 | | 7 2 | 1 1 | 4 | | 0.698384 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004020 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004020 | | 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003550 | | 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003550 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005897 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005662 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005897 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005662 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003246 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006265 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006561 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010323 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008627 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004407 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007746 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003303 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003246 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006703 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010323 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004116 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008627 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006265 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006561 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007746 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003303 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004407 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005256 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003767 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005256 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003767 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011376 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003220 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003140 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003838 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003937 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005431 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003252 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003755 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003987 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006782 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003039 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003949 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004677 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005745 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004600 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003248 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002981 | | 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.002956 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.002999 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006082 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003423 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004139 | | 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003009 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005970 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004539 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004357 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004333 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003940 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.006125 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003280 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003564 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014249 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003345 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004372 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011064 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003123 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003828 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004970 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003220 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003140 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003838 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003937 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011376 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005431 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003252 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003755 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003987 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003039 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004600 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003949 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004677 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005745 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003248 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006782 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003123 | | 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.002956 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005970 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.002999 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006082 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004539 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002981 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003828 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003564 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014249 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003940 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.006125 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003280 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011064 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003345 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004372 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004357 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003423 | | 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003009 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004139 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004333 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004970 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004836 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006599 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005120 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007053 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005156 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005515 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008112 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003042 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.003997 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003653 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003330 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006517 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005638 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003683 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003721 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004209 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004130 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005813 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003967 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010306 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003042 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.003997 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004209 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006703 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004116 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005120 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004130 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004836 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006599 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005813 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005156 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003653 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003330 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010306 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005638 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003683 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003721 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003967 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007053 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006517 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005515 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002954 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9523427046 Total MP2 energy: -109.2736759951 Total CC2 energy: -109.2792286621 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9391012 | 25.55424 | 206108.879 | 93.16 | | ^1Ag | 2 | 1.0095419 | 27.47103 | 221568.823 | 95.98 | | ^1Ag | 3 | 1.0551439 | 28.71193 | 231577.319 | 93.79 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8814521 | 23.98553 | 193456.367 | 98.76 | | ^3Ag | 2 | 0.9694520 | 26.38013 | 212770.113 | 98.73 | | ^3Ag | 3 | 0.9936171 | 27.03770 | 218073.743 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5302585 | 14.42907 | 116378.285 | 92.73 | | ^1B3u | 2 | 1.0141101 | 27.59534 | 222571.443 | 94.38 | | ^1B3u | 3 | 1.0639444 | 28.95140 | 233508.792 | 98.15 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4274233 | 11.63078 | 93808.562 | 98.50 | | ^3B3u | 2 | 0.9894593 | 26.92456 | 217161.210 | 98.38 | | ^3B3u | 3 | 1.0215730 | 27.79841 | 224209.351 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5302585 | 14.42907 | 116378.285 | 92.73 | | ^1B2u | 2 | 1.0141101 | 27.59534 | 222571.443 | 94.38 | | ^1B2u | 3 | 1.0639444 | 28.95140 | 233508.792 | 98.15 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4274233 | 11.63078 | 93808.562 | 98.50 | | ^3B2u | 2 | 0.9894593 | 26.92456 | 217161.210 | 98.38 | | ^3B2u | 3 | 1.0215730 | 27.79841 | 224209.351 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0679063 | 29.05921 | 234378.340 | 95.19 | | ^1B1g | 2 | 1.0715421 | 29.15814 | 235176.307 | 95.69 | | ^1B1g | 3 | 1.5216138 | 41.40522 | 333955.620 | 5.83 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0478371 | 28.51310 | 229973.664 | 98.90 | | ^3B1g | 2 | 1.0715468 | 29.15827 | 235177.327 | 98.69 | | ^3B1g | 3 | 1.5239753 | 41.46948 | 334473.908 | 18.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4015677 | 10.92721 | 88133.929 | 98.11 | | ^1B1u | 2 | 0.6108580 | 16.62229 | 134067.833 | 97.85 | | ^1B1u | 3 | 0.8107186 | 22.06078 | 177932.163 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2945599 | 8.01538 | 64648.419 | 99.59 | | ^3B1u | 2 | 0.3395876 | 9.24065 | 74530.860 | 99.57 | | ^3B1u | 3 | 0.7597340 | 20.67341 | 166742.342 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3488642 | 9.49308 | 76566.843 | 95.62 | | ^1B2g | 2 | 0.8779641 | 23.89062 | 192690.852 | 97.23 | | ^1B2g | 3 | 1.0733639 | 29.20772 | 235576.149 | 89.20 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2981025 | 8.11178 | 65425.931 | 98.91 | | ^3B2g | 2 | 0.8385058 | 22.81690 | 184030.753 | 99.31 | | ^3B2g | 3 | 1.0414601 | 28.33957 | 228574.079 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3488642 | 9.49308 | 76566.843 | 95.62 | | ^1B3g | 2 | 0.8779641 | 23.89062 | 192690.852 | 97.23 | | ^1B3g | 3 | 1.0733639 | 29.20772 | 235576.149 | 89.20 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2981025 | 8.11178 | 65425.931 | 98.91 | | ^3B3g | 2 | 0.8385058 | 22.81690 | 184030.753 | 99.31 | | ^3B3g | 3 | 1.0414601 | 28.33957 | 228574.079 | 98.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3805203 | 10.35448 | 83514.542 | 98.51 | | ^1Au | 2 | 0.4015676 | 10.92721 | 88133.907 | 98.11 | | ^1Au | 3 | 1.2336548 | 33.56945 | 270755.921 | 94.39 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3395878 | 9.24065 | 74530.903 | 99.57 | | ^3Au | 2 | 0.3770759 | 10.26076 | 82758.595 | 99.42 | | ^3Au | 3 | 1.2198439 | 33.19364 | 267724.798 | 98.64 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3401275023 2 ^1Ag -108.2696868118 3 ^1Ag -108.2240847513 1 ^3Ag -108.3977765901 2 ^3Ag -108.3097766860 3 ^3Ag -108.2856115722 1 ^1B3u -108.7489701759 2 ^1B3u -108.2651185391 3 ^1B3u -108.2152843111 1 ^3B3u -108.8518054006 2 ^3B3u -108.2897693785 3 ^3B3u -108.2576556836 1 ^1B2u -108.7489701759 2 ^1B2u -108.2651185391 3 ^1B2u -108.2152843111 1 ^3B2u -108.8518054006 2 ^3B2u -108.2897693785 3 ^3B2u -108.2576556836 1 ^1B1g -108.2113223615 2 ^1B1g -108.2076865550 3 ^1B1g -107.7576148847 1 ^3B1g -108.2313915396 2 ^3B1g -108.2076819069 3 ^3B1g -107.7552533890 1 ^1B1u -108.8776609304 2 ^1B1u -108.6683706617 3 ^1B1u -108.4685100679 1 ^3B1u -108.9846687892 2 ^3B1u -108.9396410751 3 ^3B1u -108.5194946454 1 ^1B2g -108.9303644530 2 ^1B2g -108.4012645316 3 ^1B2g -108.2058647402 1 ^3B2g -108.9811261827 2 ^3B2g -108.4407228490 3 ^3B2g -108.2377685183 1 ^1B3g -108.9303644530 2 ^1B3g -108.4012645316 3 ^1B3g -108.2058647402 1 ^3B3g -108.9811261827 2 ^3B3g -108.4407228490 3 ^3B3g -108.2377685183 1 ^1Au -108.8987084090 2 ^1Au -108.8776610292 3 ^1Au -108.0455739037 1 ^3Au -108.9396408781 2 ^3Au -108.9021527550 3 ^3Au -108.0593847134 Total SCF energy: -108.9523427046 Total RSTAR energy: -109.2792286621 Total CCSD energy: -109.2745377659 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7255142 | 19.74224 | 159231.951 | 1.07 | | ^1Ag | 2 | 0.8116793 | 22.08692 | 178143.008 | 4.19 | | ^1Ag | 3 | 0.9042066 | 24.60471 | 198450.397 | 8.11 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7264292 | 19.76714 | 159432.775 | 0.40 | | ^3Ag | 2 | 0.8757011 | 23.82904 | 192194.174 | 97.91 | | ^3Ag | 3 | 0.9167699 | 24.94658 | 201207.732 | 45.88 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5101683 | 13.88239 | 111968.996 | 83.68 | | ^1B3u | 2 | 0.8063814 | 21.94275 | 176980.249 | 9.66 | | ^1B3u | 3 | 0.8685101 | 23.63336 | 190615.932 | 2.11 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4207137 | 11.44820 | 92335.987 | 97.90 | | ^3B3u | 2 | 0.7235201 | 19.68798 | 158794.300 | 2.47 | | ^3B3u | 3 | 0.7947351 | 21.62584 | 174424.183 | 3.70 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5101683 | 13.88239 | 111968.996 | 83.68 | | ^1B2u | 2 | 0.8063814 | 21.94275 | 176980.249 | 9.66 | | ^1B2u | 3 | 0.8685101 | 23.63336 | 190615.932 | 2.11 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4207137 | 11.44820 | 92335.987 | 97.90 | | ^3B2u | 2 | 0.7235201 | 19.68798 | 158794.300 | 2.47 | | ^3B2u | 3 | 0.7947351 | 21.62584 | 174424.183 | 3.70 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7919587 | 21.55029 | 173814.831 | 0.26 | | ^1B1g | 2 | 0.7969004 | 21.68476 | 174899.410 | 0.00 | | ^1B1g | 3 | 0.8793981 | 23.92964 | 193005.572 | 1.24 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7264287 | 19.76713 | 159432.680 | 0.40 | | ^3B1g | 2 | 0.7630557 | 20.76380 | 167471.365 | 0.00 | | ^3B1g | 3 | 0.7848418 | 21.35663 | 172252.852 | 1.54 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3882491 | 10.56479 | 85210.817 | 96.73 | | ^1B1u | 2 | 0.6134044 | 16.69158 | 134626.701 | 97.09 | | ^1B1u | 3 | 0.8144466 | 22.16222 | 178750.373 | 93.78 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2763149 | 7.51891 | 60644.116 | 99.51 | | ^3B1u | 2 | 0.3276163 | 8.91489 | 71903.466 | 99.47 | | ^3B1u | 3 | 0.7535974 | 20.50643 | 165395.504 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3469469 | 9.44091 | 76146.044 | 94.19 | | ^1B2g | 2 | 0.8552212 | 23.27175 | 187699.351 | 88.37 | | ^1B2g | 3 | 0.9104209 | 24.77381 | 199814.294 | 43.48 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2945666 | 8.01556 | 64649.889 | 98.78 | | ^3B2g | 2 | 0.8200043 | 22.31345 | 179970.130 | 97.69 | | ^3B2g | 3 | 0.8619086 | 23.45373 | 189167.081 | 27.05 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3469469 | 9.44091 | 76146.044 | 94.19 | | ^1B3g | 2 | 0.8552212 | 23.27175 | 187699.351 | 88.37 | | ^1B3g | 3 | 0.9104209 | 24.77381 | 199814.294 | 43.48 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2945666 | 8.01556 | 64649.889 | 98.78 | | ^3B3g | 2 | 0.8200043 | 22.31345 | 179970.130 | 97.69 | | ^3B3g | 3 | 0.8619086 | 23.45373 | 189167.081 | 27.05 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3719910 | 10.12239 | 81642.577 | 97.95 | | ^1Au | 2 | 0.3882490 | 10.56479 | 85210.795 | 96.73 | | ^1Au | 3 | 1.0334938 | 28.12280 | 226825.679 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3276165 | 8.91490 | 71903.512 | 99.47 | | ^3Au | 2 | 0.3617389 | 9.84342 | 79392.519 | 99.09 | | ^3Au | 3 | 0.8532485 | 23.21807 | 187266.397 | 1.45 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5490236089 2 ^1Ag -108.4628584891 3 ^1Ag -108.3703312156 1 ^3Ag -108.5481085845 2 ^3Ag -108.3988366695 3 ^3Ag -108.3577678761 1 ^1B3u -108.7643694754 2 ^1B3u -108.4681564111 3 ^1B3u -108.4060276659 1 ^3B3u -108.8538240513 2 ^3B3u -108.5510176911 3 ^3B3u -108.4798027044 1 ^1B2u -108.7643694754 2 ^1B2u -108.4681564111 3 ^1B2u -108.4060276659 1 ^3B2u -108.8538240513 2 ^3B2u -108.5510176911 3 ^3B2u -108.4798027044 1 ^1B1g -108.4825791154 2 ^1B1g -108.4776374124 3 ^1B1g -108.3951396640 1 ^3B1g -108.5481090172 2 ^3B1g -108.5114820760 3 ^3B1g -108.4896960151 1 ^1B1u -108.8862887139 2 ^1B1u -108.6611333774 3 ^1B1u -108.4600911333 1 ^3B1u -108.9982228393 2 ^3B1u -108.9469214638 3 ^3B1u -108.5209403926 1 ^1B2g -108.9275908586 2 ^1B2g -108.4193165890 3 ^1B2g -108.3641168472 1 ^3B2g -108.9799711959 2 ^3B2g -108.4545335097 3 ^3B2g -108.4126291194 1 ^1B3g -108.9275908586 2 ^1B3g -108.4193165890 3 ^1B3g -108.3641168472 1 ^3B3g -108.9799711959 2 ^3B3g -108.4545335097 3 ^3B3g -108.4126291194 1 ^1Au -108.9025468111 2 ^1Au -108.8862888124 3 ^1Au -108.2410439190 1 ^3Au -108.9469212550 2 ^3Au -108.9127988296 3 ^3Au -108.4212892738 Total SCF energy: -108.9523427046 Total RSTAR energy: -109.2745377659 Total CC3 energy: -109.2878941130 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6563901 | 17.86128 | 144060.976 | 0.67 | | ^1Ag | 2 | 0.7011142 | 19.07829 | 153876.778 | 0.36 | | ^1Ag | 3 | 0.7280967 | 19.81252 | 159798.755 | 1.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6602570 | 17.96651 | 144909.666 | 0.27 | | ^3Ag | 2 | 0.8339571 | 22.69313 | 183032.435 | 13.19 | | ^3Ag | 3 | 0.8413715 | 22.89488 | 184659.690 | 12.23 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5007261 | 13.62545 | 109896.668 | 75.49 | | ^1B3u | 2 | 0.7181863 | 19.54284 | 157623.681 | 15.26 | | ^1B3u | 3 | 0.7802559 | 21.23184 | 171246.380 | 1.53 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4193959 | 11.41234 | 92046.763 | 97.11 | | ^3B3u | 2 | 0.6384335 | 17.37266 | 140119.954 | 1.74 | | ^3B3u | 3 | 0.6955764 | 18.92760 | 152661.370 | 6.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5007261 | 13.62545 | 109896.668 | 75.49 | | ^1B2u | 2 | 0.7181863 | 19.54284 | 157623.681 | 15.26 | | ^1B2u | 3 | 0.7802559 | 21.23184 | 171246.380 | 1.53 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4193959 | 11.41234 | 92046.763 | 97.11 | | ^3B2u | 2 | 0.6384335 | 17.37266 | 140119.954 | 1.74 | | ^3B2u | 3 | 0.6955764 | 18.92760 | 152661.370 | 6.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7011142 | 19.07829 | 153876.770 | 0.19 | | ^1B1g | 2 | 0.7335784 | 19.96168 | 161001.840 | 0.00 | | ^1B1g | 3 | 0.8027002 | 21.84258 | 176172.331 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6602576 | 17.96652 | 144909.791 | 0.27 | | ^3B1g | 2 | 0.6698394 | 18.22726 | 147012.745 | 0.01 | | ^3B1g | 3 | 0.7141224 | 19.43226 | 156731.755 | 0.83 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3817955 | 10.38918 | 83794.432 | 96.43 | | ^1B1u | 2 | 0.5819885 | 15.83671 | 127731.721 | 96.83 | | ^1B1u | 3 | 0.8095833 | 22.02988 | 177682.996 | 91.59 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2761144 | 7.51346 | 60600.113 | 99.48 | | ^3B1u | 2 | 0.3251094 | 8.84668 | 71353.258 | 99.45 | | ^3B1u | 3 | 0.7422082 | 20.19651 | 162895.866 | 91.71 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3449823 | 9.38745 | 75714.872 | 93.00 | | ^1B2g | 2 | 0.8267300 | 22.49647 | 181446.256 | 48.50 | | ^1B2g | 3 | 0.8585571 | 23.36253 | 188431.497 | 67.51 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2929846 | 7.97252 | 64302.683 | 98.58 | | ^3B2g | 2 | 0.7783732 | 21.18061 | 170833.164 | 18.43 | | ^3B2g | 3 | 0.8082783 | 21.99437 | 177396.591 | 94.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3449823 | 9.38745 | 75714.872 | 93.00 | | ^1B3g | 2 | 0.8267300 | 22.49647 | 181446.256 | 48.50 | | ^1B3g | 3 | 0.8585571 | 23.36253 | 188431.497 | 67.51 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2929846 | 7.97252 | 64302.683 | 98.58 | | ^3B3g | 2 | 0.7783732 | 21.18061 | 170833.164 | 18.43 | | ^3B3g | 3 | 0.8082783 | 21.99437 | 177396.591 | 94.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3671164 | 9.98975 | 80572.737 | 97.96 | | ^1Au | 2 | 0.3817954 | 10.38918 | 83794.412 | 96.43 | | ^1Au | 3 | 0.9290779 | 25.28149 | 203909.017 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3251025 | 8.84649 | 71351.758 | 99.45 | | ^3Au | 2 | 0.3556395 | 9.67744 | 78053.848 | 98.97 | | ^3Au | 3 | 0.7707336 | 20.97273 | 169156.466 | 1.13 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6315040037 2 ^1Ag -108.5867799165 3 ^1Ag -108.5597974051 1 ^3Ag -108.6276370852 2 ^3Ag -108.4539369682 3 ^3Ag -108.4465226486 1 ^1B3u -108.7871680455 2 ^1B3u -108.5697077702 3 ^1B3u -108.5076381886 1 ^3B3u -108.8684981970 2 ^3B3u -108.6494606222 3 ^3B3u -108.5923177265 1 ^1B2u -108.7871680455 2 ^1B2u -108.5697077702 3 ^1B2u -108.5076381886 1 ^3B2u -108.8684981970 2 ^3B2u -108.6494606222 3 ^3B2u -108.5923177265 1 ^1B1g -108.5867799527 2 ^1B1g -108.5543157458 3 ^1B1g -108.4851939041 1 ^3B1g -108.6276365157 2 ^3B1g -108.6180547523 3 ^3B1g -108.5737716874 1 ^1B1u -108.9060985832 2 ^1B1u -108.7059055665 3 ^1B1u -108.4783108064 1 ^3B1u -109.0117796799 2 ^3B1u -108.9627847469 3 ^3B1u -108.5456859300 1 ^1B2g -108.9429117701 2 ^1B2g -108.4611641307 3 ^1B2g -108.4293370343 1 ^3B2g -108.9949095267 2 ^3B2g -108.5095209362 3 ^3B2g -108.4796157642 1 ^1B3g -108.9429117701 2 ^1B3g -108.4611641307 3 ^1B3g -108.4293370343 1 ^3B3g -108.9949095267 2 ^3B3g -108.5095209362 3 ^3B3g -108.4796157642 1 ^1Au -108.9207777077 2 ^1Au -108.9060986745 3 ^1Au -108.3588162606 1 ^3Au -108.9627915811 2 ^3Au -108.9322546093 3 ^3Au -108.5171605387 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1867.708 406.653 Date and time (Linux) : Wed Oct 9 08:32:45 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 31 minutes 8 seconds Total wall time used in DALTON: 6 minutes 47 seconds Date and time (Linux) : Wed Oct 9 08:32:45 2019 Host name : nazare090.cluster