************************************************************************ *************** 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 08:25:54 2019 Host name : nazare024.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 1.600 ******************************************************************* *********** 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 0.80000000 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 0.8000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000 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: 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.019213 0.000000 1.000000 0.000000 IC 5.019213 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 100688.90 MHz ( 3.358620 cm-1) @ Nuclear repulsion energy : 30.625000000000 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 -15.787787 -1.430395 -0.399542 Huckel EHT eigenvalues for symmetry : 2 -0.703235 Huckel EHT eigenvalues for symmetry : 3 -0.703235 Huckel EHT eigenvalues for symmetry : 5 -15.729670 -0.788625 -0.141581 Huckel EHT eigenvalues for symmetry : 6 -0.314165 Huckel EHT eigenvalues for symmetry : 7 -0.314165 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:25:54 2019 Host name : nazare024.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 -108.036963773 3.65D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.991380 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.598728762 6.83D-01 -5.62D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.966497 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.619791960 1.28D-01 -2.11D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.975051 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.621036647 2.04D-02 -1.24D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974860 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.621072763 1.84D-03 -3.61D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974955 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.621073121 2.33D-04 -3.58D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974954 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.621073127 2.31D-05 -5.51D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974956 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.621073127 1.01D-06 -5.10D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974956 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.621073127 2.27D-07 -5.68D-14 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.621073126644 2.27D-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 -15.62799067 -1.64612170 -0.64195031 0.74043727 0.88682197 1.69534635 2.90360227 3.83727577 2 B3u -0.74676677 0.77796218 2.21174733 3 B2u -0.74676677 0.77796218 2.21174733 4 B1g 1.69534635 5 B1u -15.60486171 -0.68393165 0.62893448 1.44428684 2.03829300 2.50101372 4.48015009 4.82782466 6 B2g 0.32728538 1.13832610 3.32849376 7 B3g 0.32728538 1.13832610 3.32849376 8 Au 2.50101372 E(LUMO) : 0.32728538 au (symmetry 7) - E(HOMO) : -0.64195031 au (symmetry 1) ------------------------------------------ gap : 0.96923569 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.621073126644 @ Nuclear repulsion: 30.625000000000 @ Electronic energy: -139.246073126644 @ Final gradient norm: 0.000000227045 Date and time (Linux) : Wed Oct 9 08:25:54 2019 Host name : nazare024.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 0.7056 -0.0582 0.0122 -0.1767 -0.3246 -0.0000 -0.4790 2 N :s 0.0049 0.6218 0.2162 -0.6528 -1.4160 -0.0000 -0.9955 3 N :s -0.0000 -0.2198 0.2418 0.4247 1.9481 0.0000 1.2023 4 N :pz -0.0052 -0.4102 0.6740 0.5057 -0.5038 0.0000 0.2182 5 N :pz 0.0027 0.1687 -0.1219 -1.4307 0.3950 -0.0000 -0.9099 6 N :dxx -0.0016 -0.0093 0.0070 -0.0210 -0.1100 -0.3041 -0.4313 7 N :dyy -0.0016 -0.0093 0.0070 -0.0210 -0.1100 0.3041 -0.4313 8 N :dzz 0.0002 0.0266 -0.0240 -0.0246 -0.1849 0.0000 0.4005 Orbital 8 1 N :s 0.6664 2 N :s 3.4487 3 N :s -1.2981 4 N :pz 0.0257 5 N :pz 0.2083 6 N :dxx -0.3890 7 N :dyy -0.3890 8 N :dzz -0.9001 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6685 -0.8124 0.5774 2 N :px -0.1204 0.9894 -0.3849 3 N :dxz -0.0525 0.0904 0.6368 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6685 -0.8124 0.5774 2 N :py -0.1204 0.9894 -0.3849 3 N :dyz -0.0525 0.0904 0.6368 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6083 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7104 -0.0072 -0.0167 -0.5532 -0.3461 -0.0000 0.3405 2 N :s 0.0113 0.5738 0.3047 -1.9339 -1.6937 -0.0000 2.6230 3 N :s -0.0041 0.0586 8.3269 10.9264 9.9980 0.0000 6.2535 4 N :pz -0.0065 0.3734 0.1032 -0.7856 0.3294 -0.0000 -1.1488 5 N :pz 0.0027 -0.0128 -3.9799 -2.8709 -3.5260 -0.0000 -1.9652 6 N :dxx -0.0012 0.0042 -0.0201 -0.0569 -0.2368 -0.4390 -0.7459 7 N :dyy -0.0012 0.0042 -0.0201 -0.0569 -0.2368 0.4390 -0.7459 8 N :dzz 0.0003 -0.0045 0.0383 -0.1710 0.2795 0.0000 -0.1622 Orbital 8 1 N :s -1.1894 2 N :s -3.3396 3 N :s 5.0059 4 N :pz 2.6705 5 N :pz -1.9124 6 N :dxx -0.1626 7 N :dyy -0.1626 8 N :dzz -0.9042 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.5559 -1.0715 -1.2280 2 N :px 0.7532 1.8455 -0.0778 3 N :dxz 0.0042 -0.2145 1.4183 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.5559 -1.0715 -1.2280 2 N :py 0.7532 1.8455 -0.0778 3 N :dyz 0.0042 -0.2145 1.4183 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.8780 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 08:25:54 2019 Host name : nazare024.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : -108.8774637631853608 Iter. 1: Coupled cluster CC2 energy : -108.8774526343487139 Iter. 2: Coupled cluster CC2 energy : -108.8787350935689915 Iter. 3: Coupled cluster CC2 energy : -108.8788192636526588 Iter. 4: Coupled cluster CC2 energy : -108.8788107316105709 Iter. 5: Coupled cluster CC2 energy : -108.8788106749371565 Iter. 6: Coupled cluster CC2 energy : -108.8788107525872704 Iter. 7: Coupled cluster CC2 energy : -108.8788107495292508 CC2 energy converged to within 0.10D-07 is -108.878810749529 Final 2-norm of the CC vector function: 1.34828657D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6210731266 Total MP2 energy: -108.8774637632 Total CC2 energy: -108.8788107495 +--------------------------------------------+ ! 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 0.9351995896 25.4480753453 2 0.9824546215 26.7339501758 3 1.0992605652 29.9124015856 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.943611159939621 @@ 1 2 -107.896356127982116 @@ 1 3 -107.779550184363359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8993 % Double Excitation Contribution : 3.1007 % ||T1||/||T2|| : 5.5903 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 | | 0.325624 | | 5 5 | 1 2 | 26 | | 0.891190 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.038628 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.039137 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.066882 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.066884 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.041336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.035218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7216 % Double Excitation Contribution : 4.2784 % ||T1||/||T2|| : 4.7301 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 | | 0.898577 | | 5 5 | 1 2 | 26 | | -0.351769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.046147 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.062464 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.062463 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.083260 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.083261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1039 % Double Excitation Contribution : 3.8961 % ||T1||/||T2|| : 4.9666 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 | | 0.923568 | | 2 2 | 1 1 | 16 | | -0.225007 | | 3 3 | 1 1 | 18 | | -0.224942 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.075066 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.075066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039477 -------------------------- 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 0.8441318419 22.9699958746 2 0.9595614167 26.1109943825 3 1.0139390651 27.5906854672 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.034678907599542 @@ 1 2 -107.919249332842426 @@ 1 3 -107.864871684383274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4962 % Double Excitation Contribution (+/-): 0.1397 % / 0.3641 % ||T1||/||T2|| : 14.0530 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 | | 0.489806 | | 1 1 | 2 3 | 12 | | -0.256346 | | 5 5 | 1 2 | 26 | | 0.820614 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.020565 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.020565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7297 % Double Excitation Contribution (+/-): 0.4064 % / 0.8640 % ||T1||/||T2|| : 8.8159 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 | | 0.837742 | | 1 1 | 2 3 | 12 | | 0.320090 | | 5 5 | 1 2 | 26 | | -0.363222 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.029027 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.029028 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026265 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026265 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.037584 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.037584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5742 % Double Excitation Contribution (+/-): 0.5247 % / 0.9012 % ||T1||/||T2|| : 8.3148 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 | | -0.215455 | | 1 1 | 2 3 | 12 | | 0.685171 | | 2 2 | 1 1 | 16 | | 0.393308 | | 3 3 | 1 1 | 18 | | 0.393302 | | 5 5 | 1 2 | 26 | | 0.390948 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 2 1 | 16 8 | (+) 624 | -0.024245 | | 7 1 5 3 | 1 2 2 1 | 16 9 | (+) 796 | -0.024245 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.027902 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.031709 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.027903 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.031708 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.031816 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.031816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023881 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6162760015 16.7697230550 2 0.9691629703 26.3722659462 3 1.1171851975 30.4001556432 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.262534748073719 @@ 2 2 -107.909647779256417 @@ 2 3 -107.761625552018302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1416 % Double Excitation Contribution : 3.8584 % ||T1||/||T2|| : 4.9917 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 | | 0.971173 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.105815 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039984 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.082636 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.042797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196104 Printed all double excitations greater than 0.039286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8535 % Double Excitation Contribution : 3.1465 % ||T1||/||T2|| : 5.5481 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 | | 0.979215 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.047068 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.038440 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.039848 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.069996 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.070952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8643 % Double Excitation Contribution : 2.1357 % ||T1||/||T2|| : 6.7692 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 | | 0.980797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.056525 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.043004 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.042672 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.040616 | | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.035415 | | 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | -0.033573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029228 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5082925430 13.8313436796 2 0.9415960831 25.6221327871 3 1.0864242036 29.5631064181 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.370518206494410 @@ 2 2 -107.937214666455716 @@ 2 3 -107.792386545966792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1620 % Double Excitation Contribution (+/-): 0.2168 % / 0.6212 % ||T1||/||T2|| : 10.8781 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 | | 0.983225 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.026488 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.026587 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037475 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0818 % Double Excitation Contribution (+/-): 0.2692 % / 0.6490 % ||T1||/||T2|| : 10.3879 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 | | 0.982709 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.026348 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.023159 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.033738 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.034002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4545 % Double Excitation Contribution (+/-): 0.1270 % / 0.4185 % ||T1||/||T2|| : 13.5020 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 | | 0.974353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.019596 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | -0.015106 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.021029 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.019485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014772 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6162760015 16.7697230550 2 0.9691629703 26.3722659462 3 1.1171851975 30.4001556432 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.262534748073719 @@ 3 2 -107.909647779256417 @@ 3 3 -107.761625552018288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1416 % Double Excitation Contribution : 3.8584 % ||T1||/||T2|| : 4.9917 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 | | 0.971173 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.082636 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.105815 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039984 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.042797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196104 Printed all double excitations greater than 0.039286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8535 % Double Excitation Contribution : 3.1465 % ||T1||/||T2|| : 5.5481 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 | | 0.979215 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.047068 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.038440 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.039848 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.070952 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.069996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8643 % Double Excitation Contribution : 2.1357 % ||T1||/||T2|| : 6.7692 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 | | 0.980797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.056525 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.042672 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.040616 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.043004 | | 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.033573 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.035415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029228 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5082925430 13.8313436796 2 0.9415960831 25.6221327871 3 1.0864242036 29.5631064181 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.370518206494410 @@ 3 2 -107.937214666455716 @@ 3 3 -107.792386545966806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1620 % Double Excitation Contribution (+/-): 0.2168 % / 0.6212 % ||T1||/||T2|| : 10.8781 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 | | 0.983225 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037475 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.026488 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020885 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.026587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0818 % Double Excitation Contribution (+/-): 0.2692 % / 0.6490 % ||T1||/||T2|| : 10.3879 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 | | 0.982709 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.026348 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.023159 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.034002 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.033738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4545 % Double Excitation Contribution (+/-): 0.1270 % / 0.4185 % ||T1||/||T2|| : 13.5020 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 | | 0.974353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.019596 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.019485 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.021029 | | 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | 0.015106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014772 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no.739 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1003479256 29.9419901678 2 1.1036228025 30.0311041018 3 1.7897188170 48.7007263566 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.778462823940373 @@ 4 2 -107.775187947027334 @@ 4 3 -107.089091932551412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0112 % Double Excitation Contribution : 1.9888 % ||T1||/||T2|| : 7.0201 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 | | 0.700027 | | 3 2 | 1 1 | 4 | | 0.700027 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.032332 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.032332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1484 % Double Excitation Contribution : 1.8516 % ||T1||/||T2|| : 7.2807 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 | | -0.700527 | | 3 2 | 1 1 | 4 | | 0.700527 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.028822 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.028822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3738 % Double Excitation Contribution : 11.6262 % ||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 | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.938529 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.298915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.188015 Printed all double excitations greater than 0.068194 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 4 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 1.0759766636 29.2788143929 2 1.1044868595 30.0546162879 3 1.7825615160 48.5059662889 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.802834085974823 @@ 4 2 -107.774323890060487 @@ 4 3 -107.096249233562759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4860 % Double Excitation Contribution (+/-): 0.1081 % / 0.4059 % ||T1||/||T2|| : 13.9125 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 | | 0.705242 | | 3 2 | 1 1 | 4 | | 0.705242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004157 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.002875 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004153 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004157 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.002875 | | 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003575 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.003195 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003575 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004153 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003195 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.004662 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.006736 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005043 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008788 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.004041 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003348 | | 1 2 3 1 | 1 2 1 3 | 8 6 | (-) 98 | -0.003063 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.005451 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.009101 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.003819 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.009477 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005043 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.008788 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003348 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.004662 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.004041 | | 3 1 1 2 | 2 3 3 1 | 6 9 | (-) 150 | 0.003063 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.006736 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 169 | -0.004108 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 169 | -0.003161 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004167 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 135 | -0.003161 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.006081 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004167 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008318 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.006081 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005951 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.006414 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.010589 | | 7 1 5 2 | 2 3 2 1 | 17 9 | (+) 161 | -0.003454 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.005451 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009101 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009477 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.003819 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005951 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.006414 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.010589 | | 1 6 3 5 | 1 2 1 2 | 8 17 | (+) 296 | -0.003454 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.003066 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.003921 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.004923 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.003077 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.011205 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003040 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.009767 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.004972 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.008257 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.003504 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.003961 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.006228 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.006701 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003556 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003696 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.002920 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.007157 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005755 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.003921 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.004923 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | 0.003077 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.006228 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.006701 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.002920 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.007157 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005755 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.003066 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.009767 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.011205 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003040 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.004972 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.008257 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.003504 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.003961 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003556 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003696 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.003637 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.003646 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008717 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.003637 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003532 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.003112 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.002990 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.003646 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008717 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.003112 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.002990 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003532 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003930 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003930 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.004175 | | 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | -0.004021 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.011409 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006234 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.004841 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.003924 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.003222 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.009097 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.004061 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.014273 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.007545 | | 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | 0.003258 | | 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | -0.002894 | | 6 5 3 1 | 1 2 1 3 | 7 14 | (+) 1153 | 0.003681 | | 6 5 3 1 | 1 2 1 3 | 7 14 | (-) 1153 | -0.003889 | | 6 5 3 1 | 2 2 1 3 | 8 14 | (+) 1154 | -0.002951 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.003136 | | 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.004061 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.003924 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.003222 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.003136 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.004175 | | 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | -0.004021 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009097 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.014273 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.007545 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.011409 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006234 | | 4 7 5 3 | 1 2 1 1 | 10 23 | (+) 1255 | 0.003681 | | 4 7 5 3 | 1 2 1 1 | 10 23 | (-) 1255 | -0.003889 | | 4 7 5 3 | 1 2 2 1 | 11 23 | (+) 1256 | -0.002951 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004841 | | 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.003258 | | 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.002894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.002868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4197 % Double Excitation Contribution (+/-): 0.1108 % / 0.4695 % ||T1||/||T2|| : 13.0888 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 | | -0.705050 | | 3 2 | 1 1 | 4 | | 0.705050 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.016283 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.016283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1052 % Double Excitation Contribution (+/-): 0.2450 % / 0.6498 % ||T1||/||T2|| : 10.5242 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 | | -0.991640 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | 0.023542 | | 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | 0.023542 | | 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | 0.032691 | | 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | 0.032691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018919 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 19 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 0.6436053292 17.5133918919 2 0.8168300335 22.2270758756 3 0.8801678173 23.9505846453 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.235205420347697 @@ 5 2 -108.061980716035265 @@ 5 3 -107.998642932245687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2302 % Double Excitation Contribution : 1.7698 % ||T1||/||T2|| : 7.4500 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 | | -0.694178 | | 7 3 | 1 1 | 22 | | 0.694178 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.026800 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.026800 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.036574 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.036574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198222 Printed all double excitations greater than 0.026607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7289 % Double Excitation Contribution : 2.2711 % ||T1||/||T2|| : 6.5598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.213463 | | 5 1 | 1 3 | 13 | | -0.295540 | | 6 2 | 1 1 | 19 | | 0.644130 | | 7 3 | 1 1 | 22 | | 0.644130 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.030142 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.030142 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.038689 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.038689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4735 % Double Excitation Contribution : 3.5265 % ||T1||/||T2|| : 5.2303 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 | | 0.915140 | | 6 2 | 1 1 | 19 | | 0.200963 | | 7 3 | 1 1 | 22 | | 0.200963 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.046215 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.041977 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.054309 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.074053 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.039295 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.074053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196442 Printed all double excitations greater than 0.037558 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 19 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 0.5485524189 14.9268706307 2 0.5917022972 16.1010385469 3 0.8155573463 22.1924442960 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.330258330601424 @@ 5 2 -108.287108452334124 @@ 5 3 -108.063253403209345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6141 % Double Excitation Contribution (+/-): 0.1194 % / 0.2665 % ||T1||/||T2|| : 16.0670 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 | | 0.689248 | | 7 3 | 1 1 | 22 | | 0.689248 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.002894 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.002894 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.002915 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003507 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.002915 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003507 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004433 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004095 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.002593 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004366 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006886 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002517 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.002597 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011770 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.002820 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009788 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.003302 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003635 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003474 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006214 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003870 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003517 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004001 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004253 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006458 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.002781 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003648 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.002713 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003444 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004433 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004095 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.002593 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004366 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006886 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003517 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004001 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004253 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006458 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008769 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.002713 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.002851 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.002517 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.002597 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.004157 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009788 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004243 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003444 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002781 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003648 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008506 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.003302 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011770 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.002820 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003635 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003474 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006214 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003870 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003629 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004503 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003629 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004503 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002640 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009111 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002615 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009111 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004964 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003099 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002560 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003248 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003010 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004434 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003926 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003169 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003909 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005621 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005621 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004050 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003244 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003560 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003444 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004920 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.002968 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005621 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.005274 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003040 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003763 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002610 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007849 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007849 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003388 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002610 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007556 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003812 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009111 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002640 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009111 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.002615 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004964 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003099 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.002560 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003248 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003010 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005621 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004434 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003926 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003169 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003909 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005621 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002610 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004050 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003560 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005621 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.005274 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.002968 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003763 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003444 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004920 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007849 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003040 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003244 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002610 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007556 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007849 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003388 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003812 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004095 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004095 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.004157 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008769 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004243 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008506 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.002851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199614 Printed all double excitations greater than 0.002485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5934 % Double Excitation Contribution (+/-): 0.1046 % / 0.3021 % ||T1||/||T2|| : 15.6501 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 | | 0.693877 | | 7 3 | 1 1 | 22 | | -0.693877 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.002847 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003610 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.002847 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003610 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004515 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004350 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004856 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007213 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002557 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.002725 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012049 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.002777 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005536 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010189 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005341 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003841 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005649 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004303 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003732 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004070 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004545 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006345 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003150 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003726 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.010292 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004840 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003278 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004515 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004350 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.004856 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007213 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003732 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004070 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004545 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006345 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003350 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.010292 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003278 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002557 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.002725 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009003 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.005536 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003815 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004840 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003150 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003726 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004428 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010189 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012049 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | 0.002777 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.005341 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003841 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005649 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004303 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003351 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004426 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003351 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004426 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002797 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009181 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002686 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005609 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005145 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003227 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002685 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003386 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003065 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004525 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004002 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003282 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003951 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005525 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004103 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003208 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003564 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.003589 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.002578 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004420 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003605 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005201 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003245 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005499 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.006250 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003635 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.002735 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003547 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003538 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007545 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003391 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.002662 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003693 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003743 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005609 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002797 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009181 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002686 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005145 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003227 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.002685 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003386 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003065 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004525 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004002 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003282 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.003951 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.005525 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002662 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.003589 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.004103 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | 0.002737 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.002578 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003564 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004420 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003693 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.005499 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.006250 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003245 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003547 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003605 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.005201 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003635 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002735 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003208 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003538 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.007545 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003391 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003743 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004392 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.004961 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002846 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.002940 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003508 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004414 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004392 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.004961 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002846 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.002940 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009003 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003350 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003815 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004428 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003508 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199593 Printed all double excitations greater than 0.002551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2410 % Double Excitation Contribution (+/-): 0.2258 % / 0.5332 % ||T1||/||T2|| : 11.4347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.293128 | | 5 1 | 1 3 | 13 | | 0.926064 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.028654 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.028654 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | 0.017829 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | 0.017829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017424 ******************************************************************************* -------------------------- 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. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5219135535 14.2019902280 2 1.0134111995 27.5763215113 3 1.0393983853 28.2834688090 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.356897196054817 @@ 6 2 -107.865399550064311 @@ 6 3 -107.839412364251956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7176 % Double Excitation Contribution : 3.2824 % ||T1||/||T2|| : 5.4282 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 | | 0.972929 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.040454 | | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.037415 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.094809 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.073294 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.040535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196690 Printed all double excitations greater than 0.036235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6666 % Double Excitation Contribution : 3.3334 % ||T1||/||T2|| : 5.3851 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 | | 0.978646 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | -0.037179 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.074363 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.074840 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.052363 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.041270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196638 Printed all double excitations greater than 0.036515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0390 % Double Excitation Contribution : 2.9610 % ||T1||/||T2|| : 5.7247 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 | | 0.982223 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | -0.037057 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.054420 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.053614 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.048949 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.064645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034415 ******************************************************************************* -------------------------- 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. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4590468283 12.4912996156 2 0.9918987396 26.9909377013 3 1.0268902092 27.9431040251 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.419763921214411 @@ 6 2 -107.886912009903369 @@ 6 3 -107.851920540288319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2102 % Double Excitation Contribution (+/-): 0.2235 % / 0.5663 % ||T1||/||T2|| : 11.2078 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 | | 0.982959 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.024291 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.035184 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.019514 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.024229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1125 % Double Excitation Contribution (+/-): 0.2568 % / 0.6307 % ||T1||/||T2|| : 10.5678 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 | | 0.911377 | | 5 2 | 1 1 | 10 | | -0.358560 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.026989 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.032321 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.022673 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.032518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0658 % Double Excitation Contribution (+/-): 0.2440 % / 0.6903 % ||T1||/||T2|| : 10.2977 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 | | 0.361107 | | 5 2 | 1 1 | 10 | | 0.922675 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.025288 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.027921 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.022737 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.020899 | | 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.022030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019331 ******************************************************************************* -------------------------- 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. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5219135535 14.2019902280 2 1.0134111995 27.5763215113 3 1.0393983853 28.2834688090 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.356897196054817 @@ 7 2 -107.865399550064311 @@ 7 3 -107.839412364251956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7176 % Double Excitation Contribution : 3.2824 % ||T1||/||T2|| : 5.4282 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 | | 0.972929 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.040454 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.094809 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.073294 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.037415 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.040535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196690 Printed all double excitations greater than 0.036235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6666 % Double Excitation Contribution : 3.3334 % ||T1||/||T2|| : 5.3851 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 | | 0.978646 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.074363 | | 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | -0.037179 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.074840 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.052363 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.041270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196638 Printed all double excitations greater than 0.036515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0390 % Double Excitation Contribution : 2.9610 % ||T1||/||T2|| : 5.7247 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 | | 0.982223 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | -0.037057 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.054420 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.048949 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.053614 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.064645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034415 ******************************************************************************* -------------------------- 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. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4590468283 12.4912996156 2 0.9918987396 26.9909377013 3 1.0268902092 27.9431040251 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.419763921214411 @@ 7 2 -107.886912009903369 @@ 7 3 -107.851920540288319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2102 % Double Excitation Contribution (+/-): 0.2235 % / 0.5663 % ||T1||/||T2|| : 11.2078 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 | | 0.982959 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.024291 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.024229 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.035184 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.019514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1125 % Double Excitation Contribution (+/-): 0.2568 % / 0.6307 % ||T1||/||T2|| : 10.5678 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 | | 0.911377 | | 5 3 | 1 1 | 11 | | -0.358560 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.026989 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.032321 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.022673 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.032518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0658 % Double Excitation Contribution (+/-): 0.2440 % / 0.6903 % ||T1||/||T2|| : 10.2977 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 | | 0.361107 | | 5 3 | 1 1 | 11 | | 0.922675 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.025288 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.022030 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.022737 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.027921 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.020899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019331 ******************************************************************************* -------------------------- 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. 8 3 1.41017447D+00 2.11477139D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.63028631 2 0.64360553 3 1.41017447 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.114771D-05 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6302863118 17.1509629938 2 0.6436054266 17.5133945417 3 1.4101563121 38.3723052049 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.248524437687180 @@ 8 2 -108.235205322970742 @@ 8 3 -107.468654437420795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5776 % Double Excitation Contribution : 1.4224 % ||T1||/||T2|| : 8.3249 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 | | -0.693552 | | 7 2 | 1 1 | 4 | | 0.693552 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.004881 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.004881 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.005601 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007190 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.005601 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007190 | | 1 3 5 2 | 5 1 1 1 | 29 4 | 131 | -0.004938 | | 1 3 5 2 | 2 1 2 1 | 31 4 | 133 | 0.004938 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009981 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005946 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.006325 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012497 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017118 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.008892 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.009008 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008428 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007766 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009639 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008428 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009981 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005947 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017118 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.006324 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012496 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.008892 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007766 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009640 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.009008 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006642 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008835 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006641 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008835 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019075 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.019075 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010739 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006701 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006302 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011919 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.004991 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009212 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008176 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.006804 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008160 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011919 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.007099 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.005263 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.008683 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.008683 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005277 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.007099 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.005263 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.016052 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.016051 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005277 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007742 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.019075 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019075 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010740 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006701 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006302 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.004991 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009212 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008176 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.006804 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008160 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011919 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011919 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005277 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.007099 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.005263 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.005263 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.007099 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.016051 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.008683 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.008683 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005277 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.016051 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007741 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009981 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.016091 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006535 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.008892 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008414 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015029 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012898 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005947 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.005507 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.011219 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014517 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011635 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008673 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.020267 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011156 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007807 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015759 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005947 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.005507 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.016091 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006534 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.020267 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009981 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011156 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015029 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.011220 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015759 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011635 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008672 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007807 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.008892 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014517 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008414 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.004771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2301 % Double Excitation Contribution : 1.7699 % ||T1||/||T2|| : 7.4500 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 | | 0.694179 | | 7 2 | 1 1 | 4 | | 0.694177 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036573 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198222 Printed all double excitations greater than 0.026607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0049 % Double Excitation Contribution : 3.9951 % ||T1||/||T2|| : 4.9021 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 | | 0.690856 | | 7 2 | 2 1 | 5 | | 0.682894 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.042281 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.051784 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.051273 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.042764 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.050466 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.043685 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.050958 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.044204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195964 Printed all double excitations greater than 0.039975 ******************************************************************************* -------------------------- 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. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5917035807 16.1010734719 2 0.6280837102 17.0910271546 3 1.3866813129 37.7335179833 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.287107168862235 @@ 8 2 -108.250727039318107 @@ 8 3 -107.492129436585188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5934 % Double Excitation Contribution (+/-): 0.1046 % / 0.3020 % ||T1||/||T2|| : 15.6506 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 | | 0.693882 | | 7 2 | 1 1 | 4 | | 0.693871 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.002847 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003610 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.002847 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003610 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004351 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.003114 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005817 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003400 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007148 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.002884 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003911 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004258 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004655 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003912 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004350 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009003 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003401 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004427 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007147 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.003114 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005818 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003349 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004258 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003815 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004655 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.002884 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003352 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004426 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003351 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004426 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009182 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002796 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005610 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.002687 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005142 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.003226 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.002684 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003386 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003065 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005524 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004525 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004003 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003282 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.003951 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004103 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003208 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003564 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004421 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002662 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003694 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003589 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.002578 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003604 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005201 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003508 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003244 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005500 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.006252 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003635 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002735 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003547 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007545 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003391 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003538 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003743 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002796 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005609 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.002687 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009181 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005143 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.003226 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.002684 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003386 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003065 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004525 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004003 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003282 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.003951 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005524 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003589 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004103 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | 0.002738 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.002578 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003538 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005500 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.006253 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003244 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003547 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007544 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003635 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002735 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003208 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003564 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004421 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003604 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005201 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002662 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003694 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003509 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003390 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003743 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004391 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004961 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007629 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003222 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004414 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003732 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004070 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004857 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007213 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004544 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006344 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002845 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002939 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | -0.002557 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.002726 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.005342 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005715 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005648 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004303 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004514 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.009954 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004188 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003840 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.007725 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002845 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002939 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | -0.002557 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.002726 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004514 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009003 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007629 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004427 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003223 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.009954 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004392 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004961 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004188 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004857 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007214 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.005342 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003349 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.007724 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003815 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005648 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004303 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003840 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004414 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005715 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003731 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004070 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004544 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199593 Printed all double excitations greater than 0.002551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4472 % Double Excitation Contribution (+/-): 0.1303 % / 0.4225 % ||T1||/||T2|| : 13.4131 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 | | 0.696458 | | 7 2 | 1 1 | 4 | | -0.696457 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.018009 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.018009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9596 % Double Excitation Contribution (+/-): 0.1873 % / 0.8531 % ||T1||/||T2|| : 9.7529 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 | | 0.692263 | | 7 2 | 2 1 | 5 | | 0.692250 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.021261 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.021260 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.021373 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.021376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020400 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 : -108.8788107495292508 Iter. 1: Coupled cluster CCSD energy : -108.8856417876043281 Iter. 2: Coupled cluster CCSD energy : -108.8903729507808578 Iter. 3: Coupled cluster CCSD energy : -108.8903089269649342 Iter. 4: Coupled cluster CCSD energy : -108.8903969209597449 Iter. 5: Coupled cluster CCSD energy : -108.8904049185867535 Iter. 6: Coupled cluster CCSD energy : -108.8904052629823127 Iter. 7: Coupled cluster CCSD energy : -108.8904055784678064 Iter. 8: Coupled cluster CCSD energy : -108.8904055691030663 CCSD energy converged to within 0.10D-07 is -108.890405569103 Final 2-norm of the CC vector function: 1.02851980D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6210731266 Total RSTAR energy: -108.8788107495 Total CCSD energy: -108.8904055691 +--------------------------------------------+ ! 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 0.9276646332 25.2430387515 2 0.9810368776 26.6953714017 3 1.0795015129 29.3747304239 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.962740935919726 @@ 1 2 -107.909368691460685 @@ 1 3 -107.810904056162158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6708 % Double Excitation Contribution : 5.3292 % ||T1||/||T2|| : 4.2148 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 | | 0.373284 | | 5 5 | 1 2 | 26 | | 0.855512 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.046780 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.052331 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.048019 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.070867 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.070867 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.047705 | | 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.046395 | | 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.046395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.194598 Printed all double excitations greater than 0.046170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9494 % Double Excitation Contribution : 6.0506 % ||T1||/||T2|| : 3.9405 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 | | 0.873905 | | 5 5 | 1 2 | 26 | | -0.391372 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.060626 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.065329 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.065329 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.091244 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.091244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.193855 Printed all double excitations greater than 0.049196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.7224 % Double Excitation Contribution : 47.2776 % ||T1||/||T2|| : 1.0560 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 | | 0.661457 | | 2 2 | 1 1 | 16 | | -0.189720 | | 3 3 | 1 1 | 18 | | -0.189641 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.245968 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.245969 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.362610 | | 6 6 1 1 | 2 1 3 3 | 8 7 | 1513 | -0.146640 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.362611 | | 7 7 1 1 | 2 1 3 3 | 8 7 | 1723 | -0.146640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.145220 Printed all double excitations greater than 0.137517 -------------------------- 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 0.8407023946 22.8766758649 2 0.9575410286 26.0560168257 3 1.0146214301 27.6092535618 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.049703174534116 @@ 1 2 -107.932864540514558 @@ 1 3 -107.875784139013291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2010 % Double Excitation Contribution (+/-): 0.1285 % / 0.6705 % ||T1||/||T2|| : 11.1423 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 | | 0.499794 | | 1 1 | 2 3 | 12 | | -0.260516 | | 5 5 | 1 2 | 26 | | 0.811893 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.023596 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.023596 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.023257 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.023257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5621 % Double Excitation Contribution (+/-): 0.3119 % / 1.1260 % ||T1||/||T2|| : 8.2792 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 | | 0.811709 | | 1 1 | 2 3 | 12 | | 0.388760 | | 5 5 | 1 2 | 26 | | -0.340681 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.024169 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.024169 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.025459 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.025459 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.040560 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.040560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4500 % Double Excitation Contribution (+/-): 0.4256 % / 1.1244 % ||T1||/||T2|| : 7.9696 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 | | -0.268736 | | 1 1 | 2 3 | 12 | | 0.590122 | | 2 2 | 1 1 | 16 | | 0.444804 | | 3 3 | 1 1 | 18 | | 0.444804 | | 5 5 | 1 2 | 26 | | 0.401493 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.031657 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.031657 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.031962 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.031962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024900 ******************************************************************************* -------------------------- 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 0.6065810344 16.5059095805 2 0.9620914613 26.1798403979 3 1.1079959176 30.1501026181 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.283824534742777 @@ 2 2 -107.928314107825756 @@ 2 3 -107.782409651458508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1378 % Double Excitation Contribution : 6.8622 % ||T1||/||T2|| : 3.6841 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 | | 0.955583 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.162538 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.101896 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.060644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.193016 Printed all double excitations greater than 0.052392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0182 % Double Excitation Contribution : 4.9818 % ||T1||/||T2|| : 4.3673 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 | | 0.970147 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.063257 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.047212 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.049151 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.049628 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.076735 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.081582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194955 Printed all double excitations greater than 0.044640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2626 % Double Excitation Contribution : 3.7374 % ||T1||/||T2|| : 5.0751 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 | | 0.974424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.062381 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.044724 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.054294 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.053080 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.049538 | | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.039698 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.051139 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.042185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038664 ******************************************************************************* -------------------------- 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 0.5047165686 13.7340364652 2 0.9349601485 25.4415598216 3 1.0781961936 29.3392108775 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.385689000508791 @@ 2 2 -107.955445420610189 @@ 2 3 -107.812209375513987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8322 % Double Excitation Contribution (+/-): 0.1895 % / 0.9783 % ||T1||/||T2|| : 9.1994 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 | | 0.981206 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.029272 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.027608 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051590 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024638 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6758 % Double Excitation Contribution (+/-): 0.2319 % / 1.0923 % ||T1||/||T2|| : 8.6324 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 | | 0.980957 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.024866 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (-) 664 | -0.023100 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.039541 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.039502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1339 % Double Excitation Contribution (+/-): 0.1417 % / 0.7244 % ||T1||/||T2|| : 10.6987 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 | | 0.972544 | | 1 2 | 2 1 | 8 | | 0.201115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.020626 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.023064 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.027400 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.025183 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.024896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018613 ******************************************************************************* -------------------------- 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 0.6065810344 16.5059095805 2 0.9620914613 26.1798403979 3 1.1079959176 30.1501026181 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.283824534742777 @@ 3 2 -107.928314107825742 @@ 3 3 -107.782409651458508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1378 % Double Excitation Contribution : 6.8622 % ||T1||/||T2|| : 3.6841 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 | | 0.955583 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.101896 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.162538 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.060644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.193016 Printed all double excitations greater than 0.052392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0182 % Double Excitation Contribution : 4.9818 % ||T1||/||T2|| : 4.3673 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 | | 0.970147 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.063257 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.047212 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.049151 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.049628 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.081582 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.076735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194955 Printed all double excitations greater than 0.044640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2626 % Double Excitation Contribution : 3.7374 % ||T1||/||T2|| : 5.0751 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 | | 0.974424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.062381 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.054294 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.053080 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.044724 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.049538 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.051139 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.039698 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.042185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196227 Printed all double excitations greater than 0.038664 ******************************************************************************* -------------------------- 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 0.5047165686 13.7340364652 2 0.9349601485 25.4415598216 3 1.0781961936 29.3392108775 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.385689000508791 @@ 3 2 -107.955445420610189 @@ 3 3 -107.812209375513987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8322 % Double Excitation Contribution (+/-): 0.1895 % / 0.9783 % ||T1||/||T2|| : 9.1994 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 | | 0.981206 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051590 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.029272 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024638 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.027608 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6758 % Double Excitation Contribution (+/-): 0.2319 % / 1.0923 % ||T1||/||T2|| : 8.6324 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 | | 0.980957 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.024866 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (-) 628 | -0.023100 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.039502 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.039541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1339 % Double Excitation Contribution (+/-): 0.1417 % / 0.7244 % ||T1||/||T2|| : 10.6987 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 | | 0.972544 | | 1 3 | 2 1 | 9 | | 0.201115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.020626 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.027400 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.023064 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.025183 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.024896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018613 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0539670391 28.6799020460 2 1.0863904605 29.5621882219 3 1.0895445292 29.6480147992 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.836438529987447 @@ 4 2 -107.804015108633905 @@ 4 3 -107.800861039856031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4835 % Double Excitation Contribution : 99.5165 % ||T1||/||T2|| : 0.0697 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 | | -0.057693 | | 8 5 | 1 2 | 9 | | 0.035022 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.562566 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.791075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.013906 Printed all double excitations greater than 0.199516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9521 % Double Excitation Contribution : 4.0479 % ||T1||/||T2|| : 4.8687 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 | | 0.692599 | | 3 2 | 1 1 | 4 | | 0.692599 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.045749 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.045749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195910 Printed all double excitations greater than 0.040239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1492 % Double Excitation Contribution : 3.8508 % ||T1||/||T2|| : 4.9968 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 | | -0.693338 | | 3 2 | 1 1 | 4 | | 0.693338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008742 | | 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009748 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | 0.008742 | | 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.011190 | | 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | -0.009748 | | 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | -0.011190 | | 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.019483 | | 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.019483 | | 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.012336 | | 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008470 | | 1 2 3 1 | 5 1 1 3 | 12 5 | 84 | 0.008470 | | 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.025056 | | 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.011930 | | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036744 | | 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.011121 | | 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | -0.019483 | | 3 1 1 2 | 1 1 3 1 | 5 7 | 113 | -0.008470 | | 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | 0.012336 | | 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | -0.019483 | | 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | -0.008470 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.013623 | | 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | -0.013623 | | 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | 0.013623 | | 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.013623 | | 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | 0.035903 | | 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | -0.025056 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.036744 | | 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | 0.011930 | | 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | 0.011121 | | 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.035903 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 371 | -0.012407 | | 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012407 | | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.030000 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.030000 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.023878 | | 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.008688 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 373 | 0.012407 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.016784 | | 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009479 | | 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010438 | | 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.019589 | | 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | -0.012407 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.016784 | | 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | 0.019589 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.030000 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.030000 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.023878 | | 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | 0.008688 | | 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | 0.009479 | | 4 5 1 5 | 1 5 3 2 | 3 30 | 588 | -0.010438 | | 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | -0.010438 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 590 | 0.010438 | | 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.016360 | | 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.014543 | | 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | -0.012949 | | 3 6 5 1 | 1 2 2 2 | 19 5 | 702 | 0.007945 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.036675 | | 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | 0.012435 | | 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | -0.016360 | | 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | 0.014543 | | 3 5 5 2 | 1 1 2 1 | 19 10 | 802 | -0.009186 | | 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | -0.011899 | | 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | -0.009186 | | 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.012949 | | 7 2 1 5 | 2 1 2 2 | 5 19 | 968 | -0.007945 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036675 | | 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.012435 | | 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.011899 | | 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009186 | | 5 2 3 5 | 6 1 1 2 | 16 19 | 979 | 0.009186 | | 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.013454 | | 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | -0.013454 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.020331 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.015638 | | 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.017477 | | 8 5 1 1 | 1 2 2 3 | 2 14 | 1148 | 0.008262 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.033939 | | 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019903 | | 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.010256 | | 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.018423 | | 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.010665 | | 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.016056 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038214 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.019903 | | 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.007934 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.015638 | | 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.012201 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.015638 | | 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | 0.016056 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.015638 | | 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | -0.018423 | | 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | 0.010665 | | 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | 0.020331 | | 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | -0.012201 | | 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | 0.017477 | | 7 7 2 3 | 2 2 1 1 | 5 23 | 1250 | -0.008262 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.038214 | | 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | -0.019903 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.033939 | | 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | -0.019903 | | 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | -0.010256 | | 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | 0.007934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.196111 Printed all double excitations greater than 0.007849 ******************************************************************************* -------------------------- 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 1.0250616033 27.8933451267 2 1.0640114366 28.9532240057 3 1.0898843258 29.6572611330 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.865343965786735 @@ 4 2 -107.826394132481568 @@ 4 3 -107.800521243331175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0301 % Double Excitation Contribution (+/-): 0.6126 % / 99.3573 % ||T1||/||T2|| : 0.0174 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 | | 0.012268 | | 3 2 | 1 1 | 4 | | -0.012268 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.556292 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.792970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.003471 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0138 % Double Excitation Contribution (+/-): 0.1274 % / 0.8588 % ||T1||/||T2|| : 10.0200 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 | | 0.703557 | | 3 2 | 1 1 | 4 | | 0.703557 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.020818 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.020818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8463 % Double Excitation Contribution (+/-): 0.1422 % / 1.0115 % ||T1||/||T2|| : 9.2561 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 | | -0.702995 | | 3 2 | 1 1 | 4 | | 0.702995 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.024157 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.024157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021482 ******************************************************************************* -------------------------- 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 0.6368497823 17.3295641105 2 0.8144197232 22.1614879956 3 0.8786385320 23.9089706755 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.253555786793598 @@ 5 2 -108.075985845923199 @@ 5 3 -108.011767037119057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8956 % Double Excitation Contribution : 3.1044 % ||T1||/||T2|| : 5.5868 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 | | -0.689212 | | 7 3 | 1 1 | 22 | | 0.689212 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.035328 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067664 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.035328 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5783 % Double Excitation Contribution : 3.4217 % ||T1||/||T2|| : 5.3128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.224353 | | 5 1 | 1 3 | 13 | | -0.301018 | | 6 2 | 1 1 | 19 | | 0.636575 | | 7 3 | 1 1 | 22 | | 0.636575 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.064452 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196549 Printed all double excitations greater than 0.036996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1911 % Double Excitation Contribution : 4.8089 % ||T1||/||T2|| : 4.4491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.217629 | | 5 1 | 1 3 | 13 | | 0.898182 | | 6 2 | 1 1 | 19 | | 0.206265 | | 7 3 | 1 1 | 22 | | 0.206265 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.061048 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.057091 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.066955 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.076799 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.076799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195132 Printed all double excitations greater than 0.043858 ******************************************************************************* -------------------------- 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 0.5422736340 14.7560162008 2 0.5879526910 15.9990065732 3 0.8122201675 22.1016350407 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.348131935138170 @@ 5 2 -108.302452878063363 @@ 5 3 -108.078185401610085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5031 % Double Excitation Contribution (+/-): 0.1231 % / 0.3738 % ||T1||/||T2|| : 14.1513 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 | | 0.688598 | | 7 3 | 1 1 | 22 | | 0.688598 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003855 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003855 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003283 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003635 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003283 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003635 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004174 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004192 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004253 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007538 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002897 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003028 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011819 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009122 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004318 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004351 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007152 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004923 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003370 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004159 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005088 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008048 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003431 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002960 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004174 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004192 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004253 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007538 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003370 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004159 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005088 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008048 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008614 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003053 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.002897 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003028 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.003979 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009122 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004359 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002960 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003431 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009219 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011819 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004318 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004351 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007152 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004923 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004405 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005009 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004405 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005009 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002912 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010888 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003001 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010888 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003257 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003257 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005933 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004358 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003144 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004063 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004324 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004660 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004442 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003654 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004469 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007710 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002911 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007710 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002910 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004021 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003206 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003654 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.002948 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003394 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006642 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003143 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004716 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009201 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003594 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004726 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004155 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002923 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009910 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003013 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009910 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003013 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003281 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002923 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007641 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005248 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010888 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002912 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010888 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003001 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003257 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005933 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004358 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003144 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004063 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007710 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004324 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004660 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004442 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003654 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004469 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003257 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007710 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002911 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002948 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002923 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002910 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004021 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003654 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004716 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009201 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003143 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004155 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003394 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006642 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009910 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003013 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003594 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004726 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003206 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002923 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007641 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009910 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003013 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003281 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005248 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004192 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004192 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.003979 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008614 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004359 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009219 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.002820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4760 % Double Excitation Contribution (+/-): 0.0957 % / 0.4284 % ||T1||/||T2|| : 13.7776 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 | | 0.693238 | | 7 3 | 1 1 | 22 | | -0.693238 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003369 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003369 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003393 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003661 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003393 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003661 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004382 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004324 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004452 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008466 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003215 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011939 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.004498 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011868 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006305 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004825 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006437 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005300 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003684 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003850 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004957 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007931 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003361 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.011326 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005363 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003752 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004382 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004324 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.004452 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.008466 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003684 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003850 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004957 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007931 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003701 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.011326 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003752 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003215 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007097 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.004498 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003320 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005363 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003361 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003449 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011868 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011939 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.006305 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004825 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006437 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005300 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004149 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004778 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004149 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004778 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003012 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011114 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003068 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005981 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003255 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005946 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004596 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002983 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003452 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004188 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004482 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004802 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004528 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003736 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004427 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007755 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002948 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002968 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003941 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003000 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003555 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003019 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004424 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.002927 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005336 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003484 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006798 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003307 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004975 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010035 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003866 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004975 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003825 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003519 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009680 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.002910 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003133 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003156 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003990 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005158 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005981 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003012 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011114 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003068 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003255 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005946 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004596 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.002983 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003452 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004188 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004482 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004802 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004528 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003736 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004427 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007755 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.002948 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003019 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003156 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004424 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.002968 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003941 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.002927 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003555 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005336 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003990 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004975 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010035 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003307 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003825 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003484 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006798 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003866 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004975 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003000 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003519 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009680 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.002910 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003133 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005158 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004526 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006617 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003202 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004805 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003098 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003486 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006573 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003304 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004526 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006617 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003202 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004805 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007097 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003098 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003701 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003304 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003320 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003449 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003486 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.002896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9142 % Double Excitation Contribution (+/-): 0.1864 % / 0.8994 % ||T1||/||T2|| : 9.5445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.301679 | | 5 1 | 1 3 | 13 | | 0.920934 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.030869 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.030869 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.023528 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.023528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020840 ******************************************************************************* -------------------------- 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 0.5181354408 14.0991825532 2 1.0074631498 27.4144668475 3 1.0290733656 28.0025107303 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.372270128272547 @@ 6 2 -107.882942419268289 @@ 6 3 -107.861332203551612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0821 % Double Excitation Contribution : 4.9179 % ||T1||/||T2|| : 4.3970 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 | | 0.964726 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.131130 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.083806 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.046492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195020 Printed all double excitations greater than 0.044353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5562 % Double Excitation Contribution : 5.4438 % ||T1||/||T2|| : 4.1677 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 | | 0.965574 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.084288 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.089325 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.054130 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.070601 | | 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.048771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0759 % Double Excitation Contribution : 4.9241 % ||T1||/||T2|| : 4.3941 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 | | 0.968496 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.051894 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.051090 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.063240 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.052659 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.045438 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.082288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044381 ******************************************************************************* -------------------------- 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 0.4568589177 12.4317635393 2 0.9857575920 26.8238285747 3 1.0162809659 27.6544118287 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.433546651400633 @@ 6 2 -107.904647977070354 @@ 6 3 -107.874124603192698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9799 % Double Excitation Contribution (+/-): 0.2005 % / 0.8196 % ||T1||/||T2|| : 9.8506 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 | | 0.981441 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025925 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046022 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021066 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.025371 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.020867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6788 % Double Excitation Contribution (+/-): 0.1830 % / 1.1382 % ||T1||/||T2|| : 8.6424 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 | | 0.916545 | | 5 2 | 1 1 | 10 | | -0.333229 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.040634 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.039780 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.028869 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.024753 | | 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.025422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4499 % Double Excitation Contribution (+/-): 0.2186 % / 1.3316 % ||T1||/||T2|| : 7.9693 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 | | 0.333413 | | 5 2 | 1 1 | 10 | | 0.929575 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029287 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.031194 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.031531 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.028257 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.026699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024901 ******************************************************************************* -------------------------- 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 0.5181354408 14.0991825532 2 1.0074631498 27.4144668475 3 1.0290733656 28.0025107303 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.372270128272547 @@ 7 2 -107.882942419268289 @@ 7 3 -107.861332203551612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0821 % Double Excitation Contribution : 4.9179 % ||T1||/||T2|| : 4.3970 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 | | 0.964726 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.131130 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.083806 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.046492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195020 Printed all double excitations greater than 0.044353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5562 % Double Excitation Contribution : 5.4438 % ||T1||/||T2|| : 4.1677 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 | | 0.965574 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.084288 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.089325 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.054130 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.070601 | | 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.048771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0759 % Double Excitation Contribution : 4.9241 % ||T1||/||T2|| : 4.3941 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 | | 0.968496 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.051894 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.051090 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.063240 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.045438 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.052659 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.082288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044381 ******************************************************************************* -------------------------- 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 0.4568589177 12.4317635393 2 0.9857575920 26.8238285747 3 1.0162809659 27.6544118287 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.433546651400633 @@ 7 2 -107.904647977070354 @@ 7 3 -107.874124603192698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9799 % Double Excitation Contribution (+/-): 0.2005 % / 0.8196 % ||T1||/||T2|| : 9.8506 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 | | 0.981441 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025925 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.025371 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046022 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021066 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.020867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6788 % Double Excitation Contribution (+/-): 0.1830 % / 1.1382 % ||T1||/||T2|| : 8.6424 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 | | 0.916545 | | 5 3 | 1 1 | 11 | | -0.333229 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.040634 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.039780 | | 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.025422 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.028869 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.024753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4499 % Double Excitation Contribution (+/-): 0.2186 % / 1.3316 % ||T1||/||T2|| : 7.9693 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 | | 0.333413 | | 5 3 | 1 1 | 11 | | 0.929575 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029287 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.031194 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.031531 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.028257 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.026699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024901 ******************************************************************************* -------------------------- 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 0.6276244042 17.0785288022 2 0.6368496330 17.3295600476 3 1.2396310637 33.7320771530 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.262781164903558 @@ 8 2 -108.253555936099872 @@ 8 3 -107.650774505400946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0531 % Double Excitation Contribution : 1.9469 % ||T1||/||T2|| : 7.0967 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 | | -0.691560 | | 7 2 | 1 1 | 4 | | 0.691560 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006438 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006438 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006533 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007032 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006533 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007032 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012796 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009647 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008689 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012109 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018636 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013220 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011989 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008432 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009439 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010008 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008432 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012796 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009647 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018636 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008689 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012109 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013220 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009439 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010008 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011989 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007905 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009196 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007905 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009196 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021623 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021623 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005906 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011567 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009361 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008278 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015414 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007760 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009533 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009217 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007548 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008525 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005906 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015414 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005771 | | 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006005 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008817 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006109 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006066 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010613 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010613 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005868 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008817 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006066 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019938 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.005909 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019938 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.005909 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005868 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010983 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021623 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021623 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005906 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005906 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011567 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009361 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008278 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007760 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009533 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009217 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007548 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008525 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015414 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015414 | | 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006005 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005868 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008817 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006109 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006066 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006066 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005771 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008817 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019938 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.005909 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010613 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010613 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005868 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019938 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.005909 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010983 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012796 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.012283 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010055 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013220 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007655 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.017675 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015591 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009647 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006513 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013373 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015569 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012892 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010131 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.019100 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016582 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009601 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018119 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009647 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006513 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.012283 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010055 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.019100 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012796 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016582 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.017675 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013373 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018119 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012892 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010131 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009601 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013220 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015569 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007655 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.005581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8955 % Double Excitation Contribution : 3.1045 % ||T1||/||T2|| : 5.5867 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 | | 0.689212 | | 7 2 | 1 1 | 4 | | 0.689213 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.035328 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067665 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.035328 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0568 % Double Excitation Contribution : 99.9432 % ||T1||/||T2|| : 0.0238 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 | | -0.005221 | | 6 3 | 2 1 | 8 | | -0.016005 | | 7 2 | 1 1 | 4 | | 0.005221 | | 7 2 | 2 1 | 5 | | 0.016005 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.675491 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.675490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.004766 Printed all double excitations greater than 0.199943 ******************************************************************************* -------------------------- 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 0.5879527232 15.9990074478 2 0.6199274354 16.8690836275 3 1.0617389224 28.8913857481 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.302452845921280 @@ 8 2 -108.270478133682190 @@ 8 3 -107.828666646703695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4760 % Double Excitation Contribution (+/-): 0.0957 % / 0.4283 % ||T1||/||T2|| : 13.7778 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 | | 0.693238 | | 7 2 | 1 1 | 4 | | 0.693237 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003370 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003370 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003393 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003662 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003393 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003662 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004324 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005563 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004638 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007280 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003887 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005641 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004836 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003887 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004324 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007097 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004638 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003450 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007280 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005563 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003700 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005641 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003320 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004836 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004149 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004778 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004149 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004778 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011114 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003012 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005981 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003068 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005946 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004596 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.002983 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003452 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004188 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007756 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004480 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004802 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004528 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003736 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004426 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003255 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.002948 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003018 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.002968 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003941 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003000 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003555 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005336 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003156 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003990 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004424 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.002927 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003484 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006798 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003487 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003307 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.004977 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010033 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003865 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004974 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003825 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009680 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.002910 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003133 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003519 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005158 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003012 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005981 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003068 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011114 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003255 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005946 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004595 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.002983 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003452 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004188 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004480 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004802 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004528 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003736 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004426 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.002948 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007756 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004424 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.002968 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003941 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.002927 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003018 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003519 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.004977 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010033 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003307 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003825 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009680 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.002910 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003865 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004974 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003000 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003555 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005336 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003484 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006798 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003156 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003990 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003487 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003133 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005158 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004526 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006617 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.006039 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004810 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006573 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003683 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003851 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004452 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008464 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004956 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007932 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003202 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004806 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003214 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006301 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005207 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006438 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005300 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004382 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.010398 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006083 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004825 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008988 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003202 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004806 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003214 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004381 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007097 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.006039 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003450 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004810 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.010399 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004526 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006617 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006083 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004453 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008464 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006301 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003700 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008988 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003320 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006438 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005300 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004825 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006573 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005207 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003683 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003851 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004956 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.002896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0850 % Double Excitation Contribution (+/-): 0.1209 % / 0.7941 % ||T1||/||T2|| : 10.4061 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 | | 0.694830 | | 7 2 | 1 1 | 4 | | -0.694830 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.034616 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.034616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7558 % Double Excitation Contribution (+/-): 0.4485 % / 97.7956 % ||T1||/||T2|| : 0.1337 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 | | 0.094900 | | 8 1 | 1 3 | 3 | | -0.092090 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.681530 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.681531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.026502 Printed all double excitations greater than 0.198236 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 : -108.8904055691030663 Iter. 1: Coupled cluster CC3 energy : -108.8968359430330963 Iter. 2: Coupled cluster CC3 energy : -108.8968875669488057 Iter. 3: Coupled cluster CC3 energy : -108.8970286628381388 Iter. 4: Coupled cluster CC3 energy : -108.8970293944667702 Iter. 5: Coupled cluster CC3 energy : -108.8970298700667030 Iter. 6: Coupled cluster CC3 energy : -108.8970300518060270 Iter. 7: Coupled cluster CC3 energy : -108.8970301005141152 Iter. 8: Coupled cluster CC3 energy : -108.8970301190184244 Iter. 9: Coupled cluster CC3 energy : -108.8970301196443984 CC3 energy converged to within 0.10D-07 is -108.897030119644 Final 2-norm of the CC vector function: 5.99546089D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6210731266 Total RSTAR energy: -108.8904055691 Total CC3 energy: -108.8970301196 +--------------------------------------------+ ! 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= 1.079502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9261474074 25.2017529377 2 0.9789067266 26.6374070440 3 1.0107172295 27.5030148607 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.970882712250031 @@ 1 2 -107.918123393016927 @@ 1 3 -107.886312890101010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5328 % Double Excitation Contribution : 7.4672 % ||T1||/||T2|| : 3.5202 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 | | 0.360681 | | 5 5 | 1 2 | 26 | | 0.849525 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.055357 | | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.062635 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.062635 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.084362 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.084362 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.056975 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.056975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.192388 Printed all double excitations greater than 0.054652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8891 % Double Excitation Contribution : 12.1109 % ||T1||/||T2|| : 2.6939 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 | | 0.862443 | | 5 5 | 1 2 | 26 | | -0.327470 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.092824 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.092824 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.075661 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.075661 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.101777 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.101777 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.122193 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.122193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.187498 Printed all double excitations greater than 0.069601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7736 % Double Excitation Contribution : 78.2264 % ||T1||/||T2|| : 0.5276 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 | | 0.287442 | | 1 1 | 2 3 | 12 | | 0.122301 | | 5 5 | 1 2 | 26 | | -0.340598 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.308782 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.308784 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.504283 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.504285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.093324 Printed all double excitations greater than 0.176891 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= 1.010717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926194 25.203028 2 0.979034 26.640869 3 1.012024 27.538582 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= 1.012024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926194 25.203025 2 0.979033 26.640847 3 1.012002 27.537968 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.885028400843353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6066 % Double Excitation Contribution : 7.3934 % ||T1||/||T2|| : 3.5392 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 | | 0.361174 | | 5 5 | 1 2 | 26 | | 0.849721 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.055293 | | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.061816 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.061816 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.084008 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.084008 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.055858 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.055858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.192465 Printed all double excitations greater than 0.054382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3195 % Double Excitation Contribution : 11.6805 % ||T1||/||T2|| : 2.7498 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 | | 0.863590 | | 5 5 | 1 2 | 26 | | -0.331422 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.089533 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.089533 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.075640 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.075641 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.101700 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.101700 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.116701 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.116701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.187957 Printed all double excitations greater than 0.068354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8327 % Double Excitation Contribution : 79.1673 % ||T1||/||T2|| : 0.5130 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 | | 0.276614 | | 1 1 | 2 3 | 12 | | 0.125530 | | 5 5 | 1 2 | 26 | | -0.334016 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.311844 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.311846 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.506819 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.506822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.091286 Printed all double excitations greater than 0.177952 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= 0.979033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926215 25.203593 2 0.979088 26.642344 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.917941962811085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6404 % Double Excitation Contribution : 7.3596 % ||T1||/||T2|| : 3.5479 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 | | 0.361390 | | 5 5 | 1 2 | 26 | | 0.849826 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.055269 | | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.061437 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.061437 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.083856 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.083856 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.055338 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.055338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.192500 Printed all double excitations greater than 0.054257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5082 % Double Excitation Contribution : 11.4918 % ||T1||/||T2|| : 2.7752 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 | | 0.864065 | | 5 5 | 1 2 | 26 | | -0.333184 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.088050 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.088050 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.075634 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.075634 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.101658 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.101658 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.114220 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.114221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.188158 Printed all double excitations greater than 0.067799 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926250 25.204537 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.970780405555644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6916 % Double Excitation Contribution : 7.3084 % ||T1||/||T2|| : 3.5613 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 | | 0.361553 | | 5 5 | 1 2 | 26 | | 0.850053 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.055226 | | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.060849 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.060849 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.083627 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.083627 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.054548 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.054548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.192553 Printed all double excitations greater than 0.054068 -------------------------- 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= 1.014621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8401640213 22.8620259828 2 0.9581698165 26.0731270160 3 1.0131891677 27.5702797184 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.056866098352828 @@ 1 2 -107.938860303112889 @@ 1 3 -107.883840951991218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0743 % Double Excitation Contribution (+/-): 0.1444 % / 0.7813 % ||T1||/||T2|| : 10.3452 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 | | 0.501670 | | 1 1 | 2 3 | 12 | | -0.261814 | | 5 5 | 1 2 | 26 | | 0.809395 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026657 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026657 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026526 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2551 % Double Excitation Contribution (+/-): 0.3829 % / 1.3620 % ||T1||/||T2|| : 7.5040 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 | | 0.808213 | | 1 1 | 2 3 | 12 | | 0.391184 | | 5 5 | 1 2 | 26 | | -0.339340 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027507 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027507 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.030640 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.030640 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045726 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9682 % Double Excitation Contribution (+/-): 0.5511 % / 1.4807 % ||T1||/||T2|| : 6.9439 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 | | -0.269569 | | 1 1 | 2 3 | 12 | | 0.580336 | | 2 2 | 1 1 | 16 | | 0.446003 | | 3 3 | 1 1 | 18 | | 0.446003 | | 5 5 | 1 2 | 26 | | 0.406772 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.029915 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.039698 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.029915 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.039698 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.037105 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.037105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028508 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= 1.013189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840164 22.862014 2 0.958167 26.073048 3 1.013186 27.570187 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.883844347852516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0743 % Double Excitation Contribution (+/-): 0.1444 % / 0.7813 % ||T1||/||T2|| : 10.3452 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 | | 0.501665 | | 1 1 | 2 3 | 12 | | -0.261812 | | 5 5 | 1 2 | 26 | | 0.809398 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026657 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026657 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026527 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2551 % Double Excitation Contribution (+/-): 0.3829 % / 1.3621 % ||T1||/||T2|| : 7.5039 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 | | 0.808225 | | 1 1 | 2 3 | 12 | | 0.391162 | | 5 5 | 1 2 | 26 | | -0.339350 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027507 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027507 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.030641 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.030641 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045726 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9683 % Double Excitation Contribution (+/-): 0.5511 % / 1.4806 % ||T1||/||T2|| : 6.9440 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 | | -0.269541 | | 1 1 | 2 3 | 12 | | 0.580355 | | 2 2 | 1 1 | 16 | | 0.446010 | | 3 3 | 1 1 | 18 | | 0.446010 | | 5 5 | 1 2 | 26 | | 0.406749 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.029914 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.039696 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.029914 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.039696 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.037106 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.037106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028508 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= 0.958167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840179 22.862440 2 0.958158 26.072796 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.938872454606113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0760 % Double Excitation Contribution (+/-): 0.1441 % / 0.7799 % ||T1||/||T2|| : 10.3548 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 | | 0.501632 | | 1 1 | 2 3 | 12 | | -0.261762 | | 5 5 | 1 2 | 26 | | 0.809447 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026611 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026611 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026496 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2609 % Double Excitation Contribution (+/-): 0.3814 % / 1.3577 % ||T1||/||T2|| : 7.5167 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 | | 0.808303 | | 1 1 | 2 3 | 12 | | 0.391075 | | 5 5 | 1 2 | 26 | | -0.339398 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027441 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027441 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.030542 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.030542 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045631 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198253 Printed all double excitations greater than 0.026375 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.840179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840219 22.863512 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.056811476178794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0805 % Double Excitation Contribution (+/-): 0.1435 % / 0.7760 % ||T1||/||T2|| : 10.3808 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 | | 0.501573 | | 1 1 | 2 3 | 12 | | -0.261701 | | 5 5 | 1 2 | 26 | | 0.809538 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026490 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026490 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026383 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019178 ******************************************************************************* -------------------------- 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= 1.107996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6051517094 16.4670156688 2 0.9613099566 26.1585745748 3 1.1028386734 30.0097668624 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.291878410282422 @@ 2 2 -107.935720163010444 @@ 2 3 -107.794191446283833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3666 % Double Excitation Contribution : 8.6334 % ||T1||/||T2|| : 3.2531 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 | | 0.946094 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.188773 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.119983 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.072041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191172 Printed all double excitations greater than 0.058765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7204 % Double Excitation Contribution : 6.2796 % ||T1||/||T2|| : 3.8632 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 | | 0.963171 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.068165 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.054136 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.061689 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.058103 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.087312 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.093399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193619 Printed all double excitations greater than 0.050118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0017 % Double Excitation Contribution : 5.9983 % ||T1||/||T2|| : 3.9587 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 | | 0.963730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.066533 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.057846 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.056578 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.058400 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.092805 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.060546 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.086188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048983 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= 1.102839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605154 16.467069 2 0.961309 26.158544 3 1.102849 30.010050 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.794181041918236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3667 % Double Excitation Contribution : 8.6333 % ||T1||/||T2|| : 3.2532 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 | | 0.946094 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.188772 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.119982 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.072041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191172 Printed all double excitations greater than 0.058765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7204 % Double Excitation Contribution : 6.2796 % ||T1||/||T2|| : 3.8632 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 | | 0.963171 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.068165 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.054136 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.061689 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.058103 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.087312 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.093399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193619 Printed all double excitations greater than 0.050118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0016 % Double Excitation Contribution : 5.9984 % ||T1||/||T2|| : 3.9587 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 | | 0.963730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.066533 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.057846 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.056578 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.058400 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.092807 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.060546 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.086188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048983 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= 0.961309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605245 16.469566 2 0.961344 26.159490 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.935686515392703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4563 % Double Excitation Contribution : 8.5437 % ||T1||/||T2|| : 3.2718 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 | | 0.946584 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.187494 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.119070 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.071529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191266 Printed all double excitations greater than 0.058459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7905 % Double Excitation Contribution : 6.2095 % ||T1||/||T2|| : 3.8864 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 | | 0.963543 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.067936 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.053815 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.060999 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.057658 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.086797 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.092844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193691 Printed all double excitations greater than 0.049838 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605469 16.475644 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605469 16.475642 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.291561413247067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6386 % Double Excitation Contribution : 8.3614 % ||T1||/||T2|| : 3.3106 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 | | 0.947578 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.184876 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.117204 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.070478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191456 Printed all double excitations greater than 0.057832 ******************************************************************************* -------------------------- 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= 1.078196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5048942855 13.7388723890 2 0.9347328305 25.4353741852 3 1.0640314195 28.9537677686 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.392135834112835 @@ 2 2 -107.962297289115256 @@ 2 3 -107.832998700104511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6007 % Double Excitation Contribution (+/-): 0.2237 % / 1.1756 % ||T1||/||T2|| : 8.3942 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 | | 0.979794 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032837 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.031963 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.060124 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026659 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.027621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3608 % Double Excitation Contribution (+/-): 0.2824 % / 1.3568 % ||T1||/||T2|| : 7.7463 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 | | 0.978626 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.027102 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (-) 664 | -0.025701 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.044635 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.044809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2547 % Double Excitation Contribution (+/-): 20.3606 % / 73.3847 % ||T1||/||T2|| : 0.2583 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 | | -0.184683 | | 1 2 | 2 1 | 8 | | 0.053865 | | 2 1 | 1 3 | 5 | | 0.115578 | | 6 5 | 2 2 | 17 | | 0.072640 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.554538 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.431774 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.592351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.050019 Printed all double excitations greater than 0.193644 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= 1.064031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504882 13.738545 2 0.934715 25.434876 3 1.064389 28.963492 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= 1.064389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504883 13.738554 2 0.934715 25.434889 3 1.064380 28.963257 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.832649992472227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6008 % Double Excitation Contribution (+/-): 0.2237 % / 1.1755 % ||T1||/||T2|| : 8.3945 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 | | 0.979795 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032839 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.031962 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.060120 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026659 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.027615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3613 % Double Excitation Contribution (+/-): 0.2823 % / 1.3564 % ||T1||/||T2|| : 7.7476 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 | | 0.978631 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.027103 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (-) 664 | -0.025701 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.044636 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.044811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4541 % Double Excitation Contribution (+/-): 20.2859 % / 73.2600 % ||T1||/||T2|| : 0.2627 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 | | -0.190322 | | 1 2 | 2 1 | 8 | | 0.052959 | | 2 1 | 1 3 | 5 | | 0.115417 | | 6 5 | 2 2 | 17 | | 0.072637 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.553907 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.430964 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.591991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.050810 Printed all double excitations greater than 0.193438 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= 0.934715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504935 13.739984 2 0.934747 25.435760 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.962283119335453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6113 % Double Excitation Contribution (+/-): 0.2221 % / 1.1667 % ||T1||/||T2|| : 8.4266 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 | | 0.979861 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032662 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.031757 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.059758 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026556 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.027457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3778 % Double Excitation Contribution (+/-): 0.2797 % / 1.3426 % ||T1||/||T2|| : 7.7874 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 | | 0.978736 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.027027 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (-) 664 | -0.025602 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.044398 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.044568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025473 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505070 13.743665 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505070 13.743667 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 -108.391959622741084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6383 % Double Excitation Contribution (+/-): 0.2182 % / 1.1435 % ||T1||/||T2|| : 8.5111 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 | | 0.980033 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032208 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.031266 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.058785 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026341 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.027005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023338 ******************************************************************************* -------------------------- 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= 1.107996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6051517094 16.4670156688 2 0.9613099566 26.1585745748 3 1.1028386734 30.0097668624 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.291878410282408 @@ 3 2 -107.935720163010416 @@ 3 3 -107.794191446283833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3666 % Double Excitation Contribution : 8.6334 % ||T1||/||T2|| : 3.2531 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 | | 0.946094 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.119983 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.188773 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.072041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191172 Printed all double excitations greater than 0.058765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7204 % Double Excitation Contribution : 6.2796 % ||T1||/||T2|| : 3.8632 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 | | 0.963171 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.068165 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.054136 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.061689 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.058103 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.093399 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.087312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193619 Printed all double excitations greater than 0.050118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0017 % Double Excitation Contribution : 5.9983 % ||T1||/||T2|| : 3.9587 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 | | 0.963730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.066533 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.057846 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.056578 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.058400 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.092805 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.060546 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.086188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048983 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= 1.102839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605154 16.467069 2 0.961309 26.158544 3 1.102849 30.010050 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.794181041918250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3667 % Double Excitation Contribution : 8.6333 % ||T1||/||T2|| : 3.2532 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 | | 0.946094 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.119982 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.188772 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.072041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191172 Printed all double excitations greater than 0.058765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7204 % Double Excitation Contribution : 6.2796 % ||T1||/||T2|| : 3.8632 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 | | 0.963171 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.068165 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.054136 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.061689 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.058103 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.093399 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.087312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193619 Printed all double excitations greater than 0.050118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0016 % Double Excitation Contribution : 5.9984 % ||T1||/||T2|| : 3.9587 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 | | 0.963730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.066533 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.057846 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.056578 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.058400 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.092807 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.060546 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.086188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048983 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= 0.961309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605245 16.469566 2 0.961344 26.159490 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.935686515392689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4563 % Double Excitation Contribution : 8.5437 % ||T1||/||T2|| : 3.2718 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 | | 0.946584 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.119070 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.187494 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.071529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191266 Printed all double excitations greater than 0.058459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7905 % Double Excitation Contribution : 6.2095 % ||T1||/||T2|| : 3.8864 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 | | 0.963543 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.067936 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.053815 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.060999 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.057658 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.092844 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.086797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193691 Printed all double excitations greater than 0.049838 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605469 16.475644 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605469 16.475642 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.291561413247067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6386 % Double Excitation Contribution : 8.3614 % ||T1||/||T2|| : 3.3106 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 | | 0.947578 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.117204 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.184876 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.070478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191456 Printed all double excitations greater than 0.057832 ******************************************************************************* -------------------------- 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= 1.078196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5048942855 13.7388723890 2 0.9347328305 25.4353741852 3 1.0640314195 28.9537677686 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.392135834112835 @@ 3 2 -107.962297289115241 @@ 3 3 -107.832998700104511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6007 % Double Excitation Contribution (+/-): 0.2237 % / 1.1756 % ||T1||/||T2|| : 8.3942 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 | | 0.979794 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.060124 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032837 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026659 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.031963 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.027621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3608 % Double Excitation Contribution (+/-): 0.2824 % / 1.3568 % ||T1||/||T2|| : 7.7463 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 | | 0.978626 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.027102 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (-) 628 | -0.025701 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.044809 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.044635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2547 % Double Excitation Contribution (+/-): 20.3606 % / 73.3847 % ||T1||/||T2|| : 0.2583 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 | | -0.184683 | | 1 3 | 2 1 | 9 | | 0.053865 | | 3 1 | 1 3 | 5 | | 0.115578 | | 7 5 | 2 2 | 17 | | 0.072640 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.554538 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.431774 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.592351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.050019 Printed all double excitations greater than 0.193644 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= 1.064031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504882 13.738545 2 0.934715 25.434876 3 1.064389 28.963492 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= 1.064389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504883 13.738554 2 0.934715 25.434889 3 1.064380 28.963257 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.832649992472227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6008 % Double Excitation Contribution (+/-): 0.2237 % / 1.1755 % ||T1||/||T2|| : 8.3945 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 | | 0.979795 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.060120 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032839 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026659 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.031962 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.027615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3613 % Double Excitation Contribution (+/-): 0.2823 % / 1.3564 % ||T1||/||T2|| : 7.7476 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 | | 0.978631 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.027103 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (-) 628 | -0.025701 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.044811 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.044636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4541 % Double Excitation Contribution (+/-): 20.2859 % / 73.2600 % ||T1||/||T2|| : 0.2627 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 | | -0.190322 | | 1 3 | 2 1 | 9 | | 0.052959 | | 3 1 | 1 3 | 5 | | 0.115417 | | 7 5 | 2 2 | 17 | | 0.072637 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.553907 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.430964 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.591991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.050810 Printed all double excitations greater than 0.193438 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= 0.934715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504935 13.739984 2 0.934747 25.435760 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.962283119335439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6113 % Double Excitation Contribution (+/-): 0.2221 % / 1.1667 % ||T1||/||T2|| : 8.4266 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 | | 0.979861 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.059758 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032662 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026556 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.031757 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.027457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3778 % Double Excitation Contribution (+/-): 0.2797 % / 1.3426 % ||T1||/||T2|| : 7.7874 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 | | 0.978736 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.027027 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (-) 628 | -0.025602 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.044568 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.044398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025473 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505070 13.743665 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505070 13.743667 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 -108.391959622741084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6383 % Double Excitation Contribution (+/-): 0.2182 % / 1.1435 % ||T1||/||T2|| : 8.5111 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 | | 0.980033 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.058785 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032208 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026341 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.031266 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.027005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023338 ******************************************************************************* -------------------------- 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= 1.089545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9734790237 26.4897117333 2 1.0831029005 29.4727291644 3 1.0861484273 29.5556021636 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.923551095980443 @@ 4 2 -107.813927219145341 @@ 4 3 -107.810881692370742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3427 % Double Excitation Contribution : 99.6573 % ||T1||/||T2|| : 0.0586 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 | | -0.050100 | | 8 5 | 1 2 | 9 | | 0.029896 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.529863 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.814691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.011708 Printed all double excitations greater than 0.199657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3895 % Double Excitation Contribution : 4.6105 % ||T1||/||T2|| : 4.5486 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 | | 0.690565 | | 3 2 | 1 1 | 4 | | 0.690565 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.048932 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.048932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4995 % Double Excitation Contribution : 4.5005 % ||T1||/||T2|| : 4.6065 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 | | -0.690990 | | 3 2 | 1 1 | 4 | | 0.690990 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.042839 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.042839 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043466 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042429 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= 1.086148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.973557 26.491841 2 1.083107 29.472847 3 1.086153 29.555728 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.810877083731313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3427 % Double Excitation Contribution : 99.6573 % ||T1||/||T2|| : 0.0586 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 | | -0.050100 | | 8 5 | 1 2 | 9 | | 0.029896 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.529863 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.814691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.011708 Printed all double excitations greater than 0.199657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3895 % Double Excitation Contribution : 4.6105 % ||T1||/||T2|| : 4.5486 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 | | 0.690565 | | 3 2 | 1 1 | 4 | | 0.690565 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.048932 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.048932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4995 % Double Excitation Contribution : 4.5005 % ||T1||/||T2|| : 4.6065 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 | | -0.690990 | | 3 2 | 1 1 | 4 | | 0.690990 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.042839 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.042839 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043466 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042429 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= 1.083107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.973627 26.493744 2 1.083111 29.472953 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.813919009995601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3427 % Double Excitation Contribution : 99.6573 % ||T1||/||T2|| : 0.0586 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 | | -0.050100 | | 8 5 | 1 2 | 9 | | 0.029896 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.529863 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.814691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.011708 Printed all double excitations greater than 0.199657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3895 % Double Excitation Contribution : 4.6105 % ||T1||/||T2|| : 4.5486 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 | | 0.690565 | | 3 2 | 1 1 | 4 | | 0.690565 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.048932 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.048932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042944 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.973627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976064 26.560061 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.976064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976012 26.558637 Converged root to diff. 0.000052 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.921018145693992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3458 % Double Excitation Contribution : 99.6542 % ||T1||/||T2|| : 0.0589 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 | | -0.050283 | | 8 5 | 1 2 | 9 | | 0.030087 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.531794 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.813319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.011761 Printed all double excitations greater than 0.199654 ******************************************************************************* -------------------------- 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= 1.089884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9423381442 25.6423252965 2 1.0608940832 28.8683965031 3 1.0864923987 29.5649621015 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.954691975481680 @@ 4 2 -107.836136036477768 @@ 4 3 -107.810537720972363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0078 % Double Excitation Contribution (+/-): 0.6086 % / 99.3836 % ||T1||/||T2|| : 0.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.006243 | | 3 2 | 1 1 | 4 | | -0.006243 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.523267 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.815377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.001766 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8313 % Double Excitation Contribution (+/-): 0.1487 % / 1.0200 % ||T1||/||T2|| : 9.1960 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 | | 0.702910 | | 3 2 | 1 1 | 4 | | 0.702910 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.022916 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.022916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6208 % Double Excitation Contribution (+/-): 0.1678 % / 1.2114 % ||T1||/||T2|| : 8.4561 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 | | -0.702193 | | 3 2 | 1 1 | 4 | | 0.702193 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.026509 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.026509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023488 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= 1.086492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.942419 25.644528 2 1.060896 28.868461 3 1.086495 29.565025 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.810535408810722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0078 % Double Excitation Contribution (+/-): 0.6086 % / 99.3836 % ||T1||/||T2|| : 0.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.006245 | | 3 2 | 1 1 | 4 | | -0.006245 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.523267 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.815377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.001766 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8313 % Double Excitation Contribution (+/-): 0.1487 % / 1.0200 % ||T1||/||T2|| : 9.1960 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 | | 0.702910 | | 3 2 | 1 1 | 4 | | 0.702910 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.022916 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.022916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6208 % Double Excitation Contribution (+/-): 0.1678 % / 1.2114 % ||T1||/||T2|| : 8.4561 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 | | -0.702193 | | 3 2 | 1 1 | 4 | | 0.702193 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.026509 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.026509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023488 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= 1.060896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943024 25.660998 2 1.060931 28.869399 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.836099187896252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0078 % Double Excitation Contribution (+/-): 0.6088 % / 99.3834 % ||T1||/||T2|| : 0.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.006246 | | 3 2 | 1 1 | 4 | | -0.006246 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.523774 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.815027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.001767 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8324 % Double Excitation Contribution (+/-): 0.1485 % / 1.0191 % ||T1||/||T2|| : 9.2004 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 | | 0.702914 | | 3 2 | 1 1 | 4 | | 0.702914 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.022907 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.022907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021611 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.943024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.945690 25.733539 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.945690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.945632 25.731955 Converged root to diff. 0.000058 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.951398137505635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0078 % Double Excitation Contribution (+/-): 0.6095 % / 99.3827 % ||T1||/||T2|| : 0.0088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.006237 | | 3 2 | 1 1 | 4 | | -0.006237 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.525697 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.813703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.001764 Printed all double excitations greater than 0.199992 ******************************************************************************* -------------------------- 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= 0.878639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6330000840 17.2248084900 2 0.8060107308 21.9326676718 3 0.8763885324 23.8477450734 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.264030035669663 @@ 5 2 -108.091019388893145 @@ 5 3 -108.020641587206299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3927 % Double Excitation Contribution : 3.6073 % ||T1||/||T2|| : 5.1693 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 | | -0.687549 | | 7 3 | 1 1 | 22 | | 0.687549 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.079688 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.079688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196360 Printed all double excitations greater than 0.037986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9754 % Double Excitation Contribution : 4.0246 % ||T1||/||T2|| : 4.8834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.215331 | | 5 1 | 1 3 | 13 | | -0.262363 | | 6 2 | 1 1 | 19 | | 0.644320 | | 7 3 | 1 1 | 22 | | 0.644320 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077356 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2449 % Double Excitation Contribution : 5.7551 % ||T1||/||T2|| : 4.0467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.212493 | | 5 1 | 1 3 | 13 | | 0.908932 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.066430 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.062621 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.073461 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.087751 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.087751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.194160 Printed all double excitations greater than 0.047980 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= 0.876389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633005 17.224936 2 0.806017 21.932826 3 0.876389 23.847745 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.020641577805250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3927 % Double Excitation Contribution : 3.6073 % ||T1||/||T2|| : 5.1693 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 | | -0.687549 | | 7 3 | 1 1 | 22 | | 0.687549 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.079688 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.079688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196360 Printed all double excitations greater than 0.037986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9754 % Double Excitation Contribution : 4.0246 % ||T1||/||T2|| : 4.8834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.215330 | | 5 1 | 1 3 | 13 | | -0.262390 | | 6 2 | 1 1 | 19 | | 0.644315 | | 7 3 | 1 1 | 22 | | 0.644315 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077356 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2449 % Double Excitation Contribution : 5.7551 % ||T1||/||T2|| : 4.0467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.212494 | | 5 1 | 1 3 | 13 | | 0.908923 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.066429 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.062621 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.073460 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.087751 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.087751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.194160 Printed all double excitations greater than 0.047979 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= 0.806017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633157 17.229068 2 0.806216 21.938245 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= 0.806216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633156 17.229057 2 0.806215 21.938232 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.090814911016039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4063 % Double Excitation Contribution : 3.5937 % ||T1||/||T2|| : 5.1795 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 | | -0.687594 | | 7 3 | 1 1 | 22 | | 0.687594 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.079357 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.079357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9910 % Double Excitation Contribution : 4.0090 % ||T1||/||T2|| : 4.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.215526 | | 5 1 | 1 3 | 13 | | -0.263200 | | 6 2 | 1 1 | 19 | | 0.644177 | | 7 3 | 1 1 | 22 | | 0.644177 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076990 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195950 Printed all double excitations greater than 0.040045 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633501 17.238439 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633500 17.238423 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.263529720005835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4361 % Double Excitation Contribution : 3.5639 % ||T1||/||T2|| : 5.2019 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 | | -0.687697 | | 7 3 | 1 1 | 22 | | 0.687697 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.078631 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.078631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196404 Printed all double excitations greater than 0.037756 ******************************************************************************* -------------------------- 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= 0.812220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5417446184 14.7416209562 2 0.5866134031 15.9625626941 3 0.8111402982 22.0722503019 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.355285501199916 @@ 5 2 -108.310416716558066 @@ 5 3 -108.085889821468200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4635 % Double Excitation Contribution (+/-): 0.1311 % / 0.4054 % ||T1||/||T2|| : 13.6159 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 | | 0.688898 | | 7 3 | 1 1 | 22 | | 0.688898 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003848 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003848 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003300 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003643 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003300 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003643 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004494 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004299 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005071 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008557 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003008 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012884 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010124 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004824 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004479 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007370 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004964 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003488 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004262 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005224 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008302 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003403 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002971 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004494 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004299 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005071 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008557 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003488 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004262 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005224 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008302 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008856 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003020 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003008 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.005024 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010124 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004390 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002971 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003403 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009106 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012884 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004824 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004479 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007370 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004964 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004408 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004974 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004408 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004974 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003105 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011192 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003046 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011192 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003312 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003312 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006400 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004566 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003194 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004082 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004647 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004827 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004556 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003961 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004515 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007907 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002934 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007907 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002992 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003990 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003247 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003666 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003050 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003546 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006900 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003337 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005320 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010018 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003768 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004973 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004215 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010110 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003074 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010110 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003074 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003300 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007705 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005310 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011192 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003105 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011192 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003046 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003312 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006400 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004566 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003194 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004082 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007907 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004647 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004827 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004556 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003961 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004515 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003312 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007907 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002934 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003050 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002992 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003990 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003666 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005320 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010018 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003337 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004215 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003546 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006900 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010110 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003074 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003768 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004973 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003247 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007705 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010110 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003074 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003300 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005310 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004299 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004299 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.005024 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008856 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004390 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009106 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.002930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4365 % Double Excitation Contribution (+/-): 0.1047 % / 0.4588 % ||T1||/||T2|| : 13.2841 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 | | 0.693288 | | 7 3 | 1 1 | 22 | | -0.693288 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003391 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003391 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003387 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003638 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003387 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003638 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004672 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004417 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005312 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009545 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003198 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013022 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005762 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011705 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006942 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004983 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006661 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005336 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003811 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003953 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005107 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008140 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003026 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003318 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.011543 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005366 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003702 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004672 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004417 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005312 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009545 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003811 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003953 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005107 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008140 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003896 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.011543 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003702 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003198 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.008017 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.005762 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003330 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005366 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003026 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003318 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003744 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011705 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013022 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.006942 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004983 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006661 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005336 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004126 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004732 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004126 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004732 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003192 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011411 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003106 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006156 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003294 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006260 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004777 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003103 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003494 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004205 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004751 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004959 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004638 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004028 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004458 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007924 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003056 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003906 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003023 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003564 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003113 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004505 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005387 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003595 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.007051 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003504 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005578 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010840 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004049 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005193 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003865 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003548 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009880 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003116 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003111 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003979 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005224 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006156 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003192 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011411 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003106 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003294 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006260 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004777 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003103 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003494 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004205 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004751 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004959 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004638 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004028 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004458 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007924 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003113 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003111 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004505 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003056 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003906 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003564 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005387 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003979 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.005578 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010840 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003504 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003865 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003595 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.007051 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004049 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005193 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003023 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003548 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009880 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003116 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005224 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004599 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006842 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003216 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004992 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003248 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003544 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006734 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003409 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004599 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006842 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003216 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004992 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.008017 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003248 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003896 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003409 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003330 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003744 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003544 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.003003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6517 % Double Excitation Contribution (+/-): 0.2215 % / 1.1268 % ||T1||/||T2|| : 8.5537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.303018 | | 5 1 | 1 3 | 13 | | 0.919120 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.034814 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.034814 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.027493 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.026120 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.027493 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.026120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023224 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= 0.811140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541745 14.741634 2 0.586614 15.962585 3 0.811139 22.072225 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.085890755936546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4635 % Double Excitation Contribution (+/-): 0.1311 % / 0.4054 % ||T1||/||T2|| : 13.6159 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 | | 0.688898 | | 7 3 | 1 1 | 22 | | 0.688898 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003848 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003848 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003300 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003643 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003300 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003643 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004494 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004299 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005071 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008557 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003008 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012884 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010124 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004824 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004479 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007370 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004964 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003488 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004262 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005224 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008302 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003403 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002971 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004494 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004299 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005071 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008557 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003488 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004262 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005224 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008302 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008856 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003020 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003008 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.005024 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010124 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004390 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002971 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003403 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009106 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012884 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004824 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004479 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007370 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004964 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004408 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004974 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004408 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004974 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003105 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011192 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003046 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011192 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003312 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003312 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006400 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004566 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003194 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004082 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004647 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004827 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004556 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003961 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004515 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007907 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002934 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007907 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002992 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003990 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003247 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003666 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003050 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003546 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006900 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003337 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005320 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010018 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003768 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004973 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004215 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010110 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003074 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010110 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003074 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003300 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007705 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005310 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011192 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003105 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011192 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003046 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003312 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006400 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004566 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003194 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004082 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007907 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004647 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004827 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004556 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003961 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004515 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003312 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007907 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002934 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003050 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002992 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003990 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003666 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005320 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010018 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003337 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004215 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003546 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006900 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010110 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003074 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003768 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004973 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003247 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007705 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010110 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003074 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003300 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005310 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004299 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004299 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.005024 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008856 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004390 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009106 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.002930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4365 % Double Excitation Contribution (+/-): 0.1047 % / 0.4588 % ||T1||/||T2|| : 13.2841 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 | | 0.693288 | | 7 3 | 1 1 | 22 | | -0.693288 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003391 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003391 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003387 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003638 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003387 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003638 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004672 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004417 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005312 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009545 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003198 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013022 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005762 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011705 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006942 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004983 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006661 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005336 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003811 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003953 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005107 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008140 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003026 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003318 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.011543 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005366 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003702 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004672 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004417 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005312 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009545 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003811 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003953 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005107 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008140 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003896 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.011543 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003702 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003198 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.008017 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.005762 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003330 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005366 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003026 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003318 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003744 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011705 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013022 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.006942 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004983 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006661 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005336 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004126 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004732 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004126 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004732 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003192 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011411 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003106 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006156 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003294 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006260 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004777 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003103 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003494 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004205 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004751 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004959 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004638 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004028 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004458 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007924 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003056 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003906 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003023 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003564 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003113 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004505 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005387 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003595 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.007051 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003504 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005578 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010840 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004049 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005193 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003865 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003548 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009880 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003116 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003111 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003979 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005224 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006156 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003192 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011411 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003106 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003294 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006260 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004777 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003103 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003494 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004205 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004751 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004959 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004638 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004028 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004458 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007924 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003113 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003111 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004505 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003056 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003906 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003564 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005387 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003979 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.005578 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010840 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003504 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003865 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003595 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.007051 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004049 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005193 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003023 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003548 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009880 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003116 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005224 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004599 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006842 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003216 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004992 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003248 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003544 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006734 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003409 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004599 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006842 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003216 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004992 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.008017 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003248 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003896 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003409 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003330 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003744 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003544 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.003003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6517 % Double Excitation Contribution (+/-): 0.2215 % / 1.1268 % ||T1||/||T2|| : 8.5537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.303018 | | 5 1 | 1 3 | 13 | | 0.919120 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.034814 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.034814 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.027493 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.026120 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.027493 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.026120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023224 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= 0.586614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541905 14.745985 2 0.586845 15.968861 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= 0.586845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541905 14.745982 2 0.586845 15.968857 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.310185405996762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4658 % Double Excitation Contribution (+/-): 0.1306 % / 0.4037 % ||T1||/||T2|| : 13.6451 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 | | 0.688882 | | 7 3 | 1 1 | 22 | | 0.688882 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003847 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003847 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003299 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003643 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003299 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003643 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004478 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004295 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005017 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008493 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003008 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012826 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010069 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004785 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004472 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007357 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004960 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003481 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004252 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005214 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008286 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003406 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002972 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004478 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004295 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005017 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008493 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003481 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004252 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005214 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008286 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008836 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003021 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003008 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.004973 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010069 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004386 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002972 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003406 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009108 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012826 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004785 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004472 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007357 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004960 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004408 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004976 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004408 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004976 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003096 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011181 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003045 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011181 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003310 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003310 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006373 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004555 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003192 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004081 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004634 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004822 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004552 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003944 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004514 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007898 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002933 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007898 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002986 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003992 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003246 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003666 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003047 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003538 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006888 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003325 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005276 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009969 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003756 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004961 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004212 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010102 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003072 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010102 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003072 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003299 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007702 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005309 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011181 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003096 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011181 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003045 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003310 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006373 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004555 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003192 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004081 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007898 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004634 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004822 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004552 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003944 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004514 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003310 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007898 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002933 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003047 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002986 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003992 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003666 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005276 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009969 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003325 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004212 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003538 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006888 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010102 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003072 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003756 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004961 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003246 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007702 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010102 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003072 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003299 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005309 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004295 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004295 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.004973 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008836 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004386 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009108 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.002924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4387 % Double Excitation Contribution (+/-): 0.1041 % / 0.4572 % ||T1||/||T2|| : 13.3103 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 | | 0.693297 | | 7 3 | 1 1 | 22 | | -0.693297 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003386 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003386 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003385 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003638 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003385 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003638 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004653 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004411 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005271 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009496 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003198 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012970 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005714 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011711 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006912 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004977 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006642 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005330 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003797 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003938 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005095 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008125 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003011 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003323 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.011515 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005363 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003702 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004653 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004411 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005271 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009496 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003797 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003938 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005095 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008125 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003881 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.011515 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003702 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003198 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007971 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.005714 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003332 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005363 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003011 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003323 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003732 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011711 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012970 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.006912 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004977 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006642 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005330 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004124 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004734 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004124 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004734 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003182 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011397 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003104 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006147 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003293 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006242 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004769 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003096 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003491 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004204 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004742 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004950 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004633 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004012 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004457 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007916 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003052 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003907 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003021 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003563 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003109 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004499 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005384 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003589 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.007043 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003494 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005541 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010804 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004034 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005186 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003861 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003545 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009871 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003117 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003112 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003978 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005223 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006147 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003182 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011397 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003104 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003293 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006242 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004769 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003096 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003491 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004204 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004742 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004950 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004633 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004012 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004457 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007916 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003109 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003112 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004499 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003052 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003907 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003563 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005384 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003978 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.005541 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010804 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003494 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003861 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003589 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.007043 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004034 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005186 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003021 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003545 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009871 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003117 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005223 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004595 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006833 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003215 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004985 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003242 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003541 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006728 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003404 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004595 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006833 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003215 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004985 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007971 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003242 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003881 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003404 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003332 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003732 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003541 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002997 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541939 14.746906 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.355091268492217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4662 % Double Excitation Contribution (+/-): 0.1304 % / 0.4034 % ||T1||/||T2|| : 13.6502 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 | | 0.688883 | | 7 3 | 1 1 | 22 | | 0.688883 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003847 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003847 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003298 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003641 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003298 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003641 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004472 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004292 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005014 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008487 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003008 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012820 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010064 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004781 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004471 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007355 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004959 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003478 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004250 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005212 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008281 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003406 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002972 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004472 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004292 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005014 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008487 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003478 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004250 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005212 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008281 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008829 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003021 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003008 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.004968 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010064 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004385 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002972 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003406 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009107 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012820 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004781 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004471 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007355 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004959 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004407 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004976 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004407 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004976 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003093 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011177 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003044 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011177 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003311 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003311 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006370 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004553 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003190 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004081 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004632 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004817 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004550 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003941 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004513 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007897 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002933 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007897 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002986 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003991 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003244 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003665 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003046 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003537 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006887 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003324 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005273 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009965 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003754 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004960 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004209 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010101 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003072 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010101 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003072 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003298 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007698 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005308 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011177 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003093 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011177 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003044 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003311 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006370 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004553 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003190 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004081 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007897 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004632 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004817 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004550 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003941 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004513 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003311 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007897 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002933 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003046 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002986 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003991 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003665 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005273 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009965 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003324 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004209 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003537 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006887 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010101 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003072 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003754 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004960 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003244 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007698 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010101 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003072 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003298 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005308 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004292 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004292 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.004968 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008829 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004385 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009107 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.002923 ******************************************************************************* -------------------------- 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= 1.029073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5179536553 14.0942359162 2 1.0072930142 27.4098372211 3 1.0247258035 27.8842075493 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.379076464387083 @@ 6 2 -107.889737105457485 @@ 6 3 -107.872304316129743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1144 % Double Excitation Contribution : 5.8856 % ||T1||/||T2|| : 3.9988 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 | | 0.959701 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.147437 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.095537 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.052643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194025 Printed all double excitations greater than 0.048521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2218 % Double Excitation Contribution : 6.7782 % ||T1||/||T2|| : 3.7085 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 | | 0.954708 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.096135 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.102856 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058370 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081404 | | 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.056036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193103 Printed all double excitations greater than 0.052070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9469 % Double Excitation Contribution : 6.0531 % ||T1||/||T2|| : 3.9396 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 | | 0.960542 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.060394 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.050696 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.060126 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.069388 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.057885 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.050524 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.089674 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.053103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049206 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= 1.024726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517953 14.094221 2 1.007293 27.409833 3 1.024731 27.884352 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.872299002905777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1144 % Double Excitation Contribution : 5.8856 % ||T1||/||T2|| : 3.9988 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 | | 0.959701 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.147437 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.095537 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.052643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194025 Printed all double excitations greater than 0.048521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2219 % Double Excitation Contribution : 6.7781 % ||T1||/||T2|| : 3.7085 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 | | 0.954716 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.096135 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.102856 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058370 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081404 | | 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.056037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193103 Printed all double excitations greater than 0.052070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9469 % Double Excitation Contribution : 6.0531 % ||T1||/||T2|| : 3.9396 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 | | 0.960548 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.060396 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.050695 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.060128 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.069389 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.057884 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.050524 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.089675 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.053104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049206 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= 1.007293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517959 14.094381 2 1.007301 27.410053 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.889729161483089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1204 % Double Excitation Contribution : 5.8796 % ||T1||/||T2|| : 4.0010 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 | | 0.959734 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.147347 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.095468 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.052615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194031 Printed all double excitations greater than 0.048496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2309 % Double Excitation Contribution : 6.7691 % ||T1||/||T2|| : 3.7112 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 | | 0.954769 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.096047 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.102761 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058336 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081329 | | 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.055994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193112 Printed all double excitations greater than 0.052035 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518068 14.097352 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518068 14.097352 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.378961960761416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2550 % Double Excitation Contribution : 5.7450 % ||T1||/||T2|| : 4.0505 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 | | 0.960449 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.145115 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.093839 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.051841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194170 Printed all double excitations greater than 0.047937 ******************************************************************************* -------------------------- 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= 1.016281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4564374352 12.4202944172 2 0.9852871544 26.8110273153 3 1.0127589991 27.5585742366 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.440592684437462 @@ 6 2 -107.911742965253524 @@ 6 3 -107.884271120544668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8102 % Double Excitation Contribution (+/-): 0.2320 % / 0.9578 % ||T1||/||T2|| : 9.1130 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 | | 0.980460 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028634 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052250 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022545 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029017 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4171 % Double Excitation Contribution (+/-): 0.2179 % / 1.3651 % ||T1||/||T2|| : 7.8850 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 | | 0.899659 | | 5 2 | 1 1 | 10 | | -0.369973 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.025286 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.045467 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044641 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.031924 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.025890 | | 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.028568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9349 % Double Excitation Contribution (+/-): 0.2721 % / 1.7930 % ||T1||/||T2|| : 6.8865 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 | | 0.368892 | | 5 2 | 1 1 | 10 | | 0.913655 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.046077 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037956 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.034177 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.030843 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.029193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028741 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= 1.012759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456435 12.420233 2 0.985284 26.810955 3 1.012764 27.558706 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.884266294364522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8102 % Double Excitation Contribution (+/-): 0.2320 % / 0.9578 % ||T1||/||T2|| : 9.1130 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 | | 0.980460 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028634 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052250 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022545 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029017 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4171 % Double Excitation Contribution (+/-): 0.2179 % / 1.3651 % ||T1||/||T2|| : 7.8851 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 | | 0.899667 | | 5 2 | 1 1 | 10 | | -0.369954 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.025287 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.045466 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044639 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.031924 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.025890 | | 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.028567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9352 % Double Excitation Contribution (+/-): 0.2721 % / 1.7927 % ||T1||/||T2|| : 6.8870 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 | | 0.368898 | | 5 2 | 1 1 | 10 | | 0.913654 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.046076 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037956 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.034177 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.030839 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.029192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028739 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= 0.985284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456447 12.420558 2 0.985297 26.811302 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.911732853475200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8115 % Double Excitation Contribution (+/-): 0.2317 % / 0.9568 % ||T1||/||T2|| : 9.1182 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 | | 0.980469 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028611 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052209 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022532 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028988 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4191 % Double Excitation Contribution (+/-): 0.2175 % / 1.3634 % ||T1||/||T2|| : 7.8903 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 | | 0.899695 | | 5 2 | 1 1 | 10 | | -0.369942 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.025260 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.045425 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044599 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.031905 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.025877 | | 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.028552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456650 12.426090 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456651 12.426093 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.440379603386020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8355 % Double Excitation Contribution (+/-): 0.2273 % / 0.9372 % ||T1||/||T2|| : 9.2128 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 | | 0.980618 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028201 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.051354 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022330 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028475 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021582 ******************************************************************************* -------------------------- 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= 1.029073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5179536553 14.0942359162 2 1.0072930142 27.4098372211 3 1.0247258035 27.8842075493 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.379076464387069 @@ 7 2 -107.889737105457471 @@ 7 3 -107.872304316129743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1144 % Double Excitation Contribution : 5.8856 % ||T1||/||T2|| : 3.9988 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 | | 0.959701 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.147437 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.095537 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.052643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194025 Printed all double excitations greater than 0.048521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2218 % Double Excitation Contribution : 6.7782 % ||T1||/||T2|| : 3.7085 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 | | 0.954708 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.096135 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.102856 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058370 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081404 | | 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.056036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193103 Printed all double excitations greater than 0.052070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9469 % Double Excitation Contribution : 6.0531 % ||T1||/||T2|| : 3.9396 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 | | 0.960542 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.060394 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.050696 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.060126 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.069388 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.050524 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.057885 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.089674 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.053103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049206 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= 1.024726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517953 14.094221 2 1.007293 27.409833 3 1.024731 27.884352 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.872299002905791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1144 % Double Excitation Contribution : 5.8856 % ||T1||/||T2|| : 3.9988 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 | | 0.959701 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.147437 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.095537 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.052643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194025 Printed all double excitations greater than 0.048521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2219 % Double Excitation Contribution : 6.7781 % ||T1||/||T2|| : 3.7085 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 | | 0.954716 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.096135 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.102856 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058370 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081404 | | 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.056037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193103 Printed all double excitations greater than 0.052070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9469 % Double Excitation Contribution : 6.0531 % ||T1||/||T2|| : 3.9396 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 | | 0.960548 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.060396 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.050695 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.060128 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.069389 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.050524 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.057884 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.089675 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.053104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049206 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= 1.007293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517959 14.094381 2 1.007301 27.410053 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.889729161483075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1204 % Double Excitation Contribution : 5.8796 % ||T1||/||T2|| : 4.0010 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 | | 0.959734 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.147347 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.095468 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.052615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194031 Printed all double excitations greater than 0.048496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2309 % Double Excitation Contribution : 6.7691 % ||T1||/||T2|| : 3.7112 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 | | 0.954769 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.096047 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.102761 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058336 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081329 | | 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.055994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193112 Printed all double excitations greater than 0.052035 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518068 14.097352 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518068 14.097352 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.378961960761416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2550 % Double Excitation Contribution : 5.7450 % ||T1||/||T2|| : 4.0505 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 | | 0.960449 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.145115 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.093839 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.051841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194170 Printed all double excitations greater than 0.047937 ******************************************************************************* -------------------------- 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= 1.016281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4564374352 12.4202944172 2 0.9852871544 26.8110273153 3 1.0127589991 27.5585742366 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.440592684437462 @@ 7 2 -107.911742965253509 @@ 7 3 -107.884271120544668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8102 % Double Excitation Contribution (+/-): 0.2320 % / 0.9578 % ||T1||/||T2|| : 9.1130 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 | | 0.980460 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028634 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029017 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052250 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022545 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4171 % Double Excitation Contribution (+/-): 0.2179 % / 1.3651 % ||T1||/||T2|| : 7.8850 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 | | 0.899659 | | 5 3 | 1 1 | 11 | | -0.369973 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.025286 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.045467 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044641 | | 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.028568 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.031924 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.025890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9349 % Double Excitation Contribution (+/-): 0.2721 % / 1.7930 % ||T1||/||T2|| : 6.8865 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 | | 0.368892 | | 5 3 | 1 1 | 11 | | 0.913655 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.046077 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037956 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.034177 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.030843 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.029193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028741 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= 1.012759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456435 12.420233 2 0.985284 26.810955 3 1.012764 27.558706 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.884266294364522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8102 % Double Excitation Contribution (+/-): 0.2320 % / 0.9578 % ||T1||/||T2|| : 9.1130 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 | | 0.980460 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028634 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029017 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052250 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022545 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4171 % Double Excitation Contribution (+/-): 0.2179 % / 1.3651 % ||T1||/||T2|| : 7.8851 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 | | 0.899667 | | 5 3 | 1 1 | 11 | | -0.369954 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.025287 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.045466 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044639 | | 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.028567 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.031924 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.025890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9352 % Double Excitation Contribution (+/-): 0.2721 % / 1.7927 % ||T1||/||T2|| : 6.8870 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 | | 0.368898 | | 5 3 | 1 1 | 11 | | 0.913654 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.046076 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037956 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.034177 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.030839 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.029192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028739 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= 0.985284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456447 12.420558 2 0.985297 26.811302 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.911732853475186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8115 % Double Excitation Contribution (+/-): 0.2317 % / 0.9568 % ||T1||/||T2|| : 9.1182 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 | | 0.980469 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028611 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028988 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052209 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022532 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4191 % Double Excitation Contribution (+/-): 0.2175 % / 1.3634 % ||T1||/||T2|| : 7.8903 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 | | 0.899695 | | 5 3 | 1 1 | 11 | | -0.369942 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.025260 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.045425 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044599 | | 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.028552 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.031905 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.025877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456650 12.426090 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456651 12.426093 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.440379603386020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8355 % Double Excitation Contribution (+/-): 0.2273 % / 0.9372 % ||T1||/||T2|| : 9.2128 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 | | 0.980618 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028201 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028475 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.051354 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022330 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021582 ******************************************************************************* -------------------------- 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= 1.239631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6246187293 16.9967402286 2 0.6320877090 17.1999815052 3 1.1471300239 31.2149958196 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.272411390312030 @@ 8 2 -108.264942410598593 @@ 8 3 -107.749900095726304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9206 % Double Excitation Contribution : 2.0794 % ||T1||/||T2|| : 6.8622 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 | | -0.691254 | | 7 2 | 1 1 | 4 | | 0.691254 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006508 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006508 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006504 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006960 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006504 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006960 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013248 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010032 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008140 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011954 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018785 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013531 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.012005 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008307 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009355 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010006 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008307 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013248 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010032 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018785 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008140 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011954 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013531 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009355 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010006 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.012005 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007810 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009064 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007810 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009064 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022198 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022198 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005950 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012399 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009808 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008389 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015791 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008372 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009885 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009431 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008261 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008630 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005950 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015791 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005879 | | 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006637 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008939 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006305 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006091 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010669 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010669 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005846 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008939 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006091 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020310 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006015 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020310 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006015 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005846 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011074 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022198 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022198 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005950 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005950 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012399 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009808 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008389 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008372 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009885 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009431 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008261 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008630 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015791 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015791 | | 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006637 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005846 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008939 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006305 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006091 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006091 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005879 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008939 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020310 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006015 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010669 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010669 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005846 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020310 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006015 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011074 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013248 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.015038 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009478 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013531 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007875 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.020400 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016047 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010032 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006500 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.015154 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015963 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013361 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010230 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.022003 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016309 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009988 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018613 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010032 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006500 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.015038 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009478 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.022003 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013248 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016309 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.020400 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.015154 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018613 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013361 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010230 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009988 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013531 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015963 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007875 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.005768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3106 % Double Excitation Contribution : 3.6894 % ||T1||/||T2|| : 5.1093 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 | | 0.687264 | | 7 2 | 1 1 | 4 | | 0.687264 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081715 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0114 % Double Excitation Contribution : 99.9886 % ||T1||/||T2|| : 0.0107 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 | | -0.007104 | | 6 3 | 2 1 | 8 | | -0.002544 | | 7 2 | 1 1 | 4 | | 0.007104 | | 7 2 | 2 1 | 5 | | 0.002544 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.677532 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.677532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.002134 Printed all double excitations greater than 0.199989 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= 1.147130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624777 17.001049 2 0.632346 17.207016 3 1.149564 31.281239 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= 1.149564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624773 17.000950 2 0.632340 17.206848 3 1.149503 31.279563 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.747527304540739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9241 % Double Excitation Contribution : 2.0759 % ||T1||/||T2|| : 6.8682 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 | | -0.691268 | | 7 2 | 1 1 | 4 | | 0.691268 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006503 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006503 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006502 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006960 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006502 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006960 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013238 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010026 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008144 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011961 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018785 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013525 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011998 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008309 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009351 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010007 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008309 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013238 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010026 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018785 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008144 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011961 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013525 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009351 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010007 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011998 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007809 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009067 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007809 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009067 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022185 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022185 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005950 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012376 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009799 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008389 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015783 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008355 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009876 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009426 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008243 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008627 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005950 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015783 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005877 | | 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006621 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008934 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006300 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006090 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010667 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010667 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005845 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008934 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006090 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020302 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006013 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020302 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006013 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005845 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011073 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022185 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022185 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005950 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005950 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012376 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009799 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008389 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008355 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009876 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009426 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008243 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008627 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015783 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015783 | | 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006621 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005845 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008934 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006300 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006090 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006090 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005877 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008934 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020302 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006013 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010667 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010667 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005845 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020302 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006013 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011073 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013238 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.014981 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009492 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013525 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007859 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.020338 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016030 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010026 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006501 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.015111 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015939 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013340 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010224 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.021941 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016317 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009981 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018587 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010026 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006501 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.014981 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009492 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.021941 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013238 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016317 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.020338 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.015111 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018587 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013340 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010224 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009981 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013525 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015939 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007859 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.005763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3342 % Double Excitation Contribution : 3.6658 % ||T1||/||T2|| : 5.1263 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 | | 0.687345 | | 7 2 | 1 1 | 4 | | 0.687345 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081133 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0113 % Double Excitation Contribution : 99.9887 % ||T1||/||T2|| : 0.0106 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 | | -0.006972 | | 6 3 | 2 1 | 8 | | -0.002803 | | 7 2 | 1 1 | 4 | | 0.006972 | | 7 2 | 2 1 | 5 | | 0.002803 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.677442 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.677442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.002126 Printed all double excitations greater than 0.199989 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= 0.632340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.625522 17.021314 2 0.633503 17.238483 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= 0.633503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.625520 17.021278 2 0.633501 17.238427 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.263529576518906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9412 % Double Excitation Contribution : 2.0588 % ||T1||/||T2|| : 6.8973 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 | | -0.691311 | | 7 2 | 1 1 | 4 | | 0.691311 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006479 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006479 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006495 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006966 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006495 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006966 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013200 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009984 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008170 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011994 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018787 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013493 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011978 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008323 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009341 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010010 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008323 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013200 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009984 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018787 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008170 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011994 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013493 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009341 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010010 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011978 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007805 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009081 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007805 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009081 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022137 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022137 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005948 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012262 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009750 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008377 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015743 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008273 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009847 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009409 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008154 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008623 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005948 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015743 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005866 | | 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006519 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008917 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006273 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006090 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010660 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010660 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005845 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008917 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006090 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020266 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006005 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020266 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006005 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005845 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011068 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022137 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022137 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005948 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005948 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012262 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009750 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008377 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008273 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009847 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009409 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008154 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008623 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015743 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015743 | | 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006519 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005845 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008917 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006273 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006090 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006090 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005866 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008917 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020266 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006005 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010660 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010660 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005845 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020266 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006005 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011068 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013200 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.014682 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009560 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013493 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007817 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.019964 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015959 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009984 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006501 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.014857 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015864 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013263 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010206 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.021613 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016354 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009942 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018500 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009984 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006501 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.014682 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009560 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.021613 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013200 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016354 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.019964 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.014857 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018500 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013263 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010206 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009942 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013493 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015864 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007817 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.005739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4363 % Double Excitation Contribution : 3.5637 % ||T1||/||T2|| : 5.2020 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 | | 0.687698 | | 7 2 | 1 1 | 4 | | 0.687698 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078626 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196404 Printed all double excitations greater than 0.037756 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.625520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.625530 17.021525 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.271500569939576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9412 % Double Excitation Contribution : 2.0588 % ||T1||/||T2|| : 6.8973 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 | | -0.691311 | | 7 2 | 1 1 | 4 | | 0.691311 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006479 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006479 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006495 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006966 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006495 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006966 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013200 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009984 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008170 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011994 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018787 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013493 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011978 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008323 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009341 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010010 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008323 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013200 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009984 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018787 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008170 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011994 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013493 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009341 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010010 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011978 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007805 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009081 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007805 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009081 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022137 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022137 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005948 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012262 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009750 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008377 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015743 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008273 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009847 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009409 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008154 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008623 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005948 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015743 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005866 | | 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006519 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008917 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006273 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006090 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010660 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010660 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005845 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008917 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006090 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020266 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006005 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020266 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006005 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005845 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011068 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022137 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022137 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005948 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005948 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012262 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009750 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008377 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008273 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009847 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009409 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008154 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008623 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015743 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015743 | | 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006519 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005845 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008917 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006273 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006090 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006090 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005866 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008917 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020266 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006005 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010660 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010660 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005845 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020266 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006005 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011068 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013200 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.014682 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009560 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013493 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007817 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.019964 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015959 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009984 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006501 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.014857 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015864 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013263 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010206 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.021613 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016354 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009942 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018500 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009984 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006501 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.014682 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009560 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.021613 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013200 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016354 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.019964 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.014857 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018500 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013263 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010206 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009942 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013493 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015864 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007817 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.005739 ******************************************************************************* -------------------------- 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= 1.061739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5863277788 15.9547904610 2 0.6154144146 16.7462780827 3 0.9863879904 26.8409825873 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.310702340876958 @@ 8 2 -108.281615705092946 @@ 8 3 -107.910642129228265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4336 % Double Excitation Contribution (+/-): 0.1054 % / 0.4610 % ||T1||/||T2|| : 13.2502 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 | | 0.693287 | | 7 2 | 1 1 | 4 | | 0.693287 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003396 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003396 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003389 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003637 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003389 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003637 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004423 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005501 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004644 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007347 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003830 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005721 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004852 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003830 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004423 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008076 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004644 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003758 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007347 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005501 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003913 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005721 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003328 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004852 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004128 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004730 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004128 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004730 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011426 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003204 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006166 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003107 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006286 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004789 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003112 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003496 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004205 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007934 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004769 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004966 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004643 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004049 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004459 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003295 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003118 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003063 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003904 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003024 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003564 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005390 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003110 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003979 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004511 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003602 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.007063 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003547 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003516 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005630 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010899 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004065 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005206 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003869 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009892 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003116 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003550 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005226 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003204 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006166 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003107 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011426 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003295 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006286 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004789 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003112 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003496 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004205 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004769 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004966 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004643 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004049 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004459 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007934 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004511 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003063 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003904 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003118 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003550 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005630 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010899 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003516 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003869 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009892 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004065 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005206 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003024 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003564 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005390 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003602 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.007063 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003110 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003979 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003547 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003116 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005226 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004603 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006852 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007218 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004611 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006742 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003823 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003965 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005377 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009624 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005122 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008157 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003217 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005002 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003197 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006991 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005346 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006681 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005339 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004692 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011703 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005930 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004991 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009265 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003217 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005002 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003197 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004692 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008076 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007218 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003758 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004611 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011703 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004603 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006852 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005930 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005377 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009624 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006991 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003913 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009265 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003328 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006681 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005339 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004991 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006742 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005346 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003823 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003965 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005122 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.003010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9094 % Double Excitation Contribution (+/-): 0.1341 % / 0.9565 % ||T1||/||T2|| : 9.5232 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 | | 0.694353 | | 7 2 | 1 1 | 4 | | -0.694353 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041880 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3631 % Double Excitation Contribution (+/-): 0.4944 % / 98.1425 % ||T1||/||T2|| : 0.1176 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 | | 0.081235 | | 8 1 | 1 3 | 3 | | -0.083647 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.682762 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.682762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.023350 Printed all double excitations greater than 0.198632 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= 0.986388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586419 15.957262 2 0.615602 16.751393 3 0.987865 26.881163 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= 0.987865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586417 15.957228 2 0.615600 16.751332 3 0.987837 26.880409 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.909193240887106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4345 % Double Excitation Contribution (+/-): 0.1052 % / 0.4603 % ||T1||/||T2|| : 13.2605 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 | | 0.693291 | | 7 2 | 1 1 | 4 | | 0.693291 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003394 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003394 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003389 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003637 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003389 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003637 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004420 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005502 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004642 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007347 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003831 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005718 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004852 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003831 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004420 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008057 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004642 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003754 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007347 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005502 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003907 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005718 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003329 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004852 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004128 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004730 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004128 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004730 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011421 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003200 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006162 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003106 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006278 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004786 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003109 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003495 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004205 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007931 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004765 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004963 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004641 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004042 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004459 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003295 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003117 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003061 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003904 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003024 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003564 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005389 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003110 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003979 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004508 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003600 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.007060 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003546 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003512 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005613 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010884 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004060 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005203 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003867 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009888 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003116 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003549 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005225 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003200 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006162 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003106 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011421 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003295 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006278 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004786 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003109 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003495 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004205 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004765 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004963 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004641 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004042 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004459 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007931 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004508 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003061 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003904 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003117 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003549 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005613 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010884 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003512 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003867 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009888 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004060 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005203 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003024 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003564 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005389 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003600 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.007060 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003110 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003979 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003546 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003116 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005225 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004601 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006849 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007199 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004613 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006739 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003818 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003960 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005359 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009604 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005117 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008151 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003216 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004999 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003197 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006980 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005340 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006674 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005337 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004685 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011681 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005932 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004989 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009256 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003216 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004999 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003197 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004685 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008057 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007199 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003754 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004613 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011681 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004601 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006849 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005932 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005359 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009604 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006980 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003907 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009256 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003329 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006674 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005337 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004989 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006739 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005340 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003818 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003960 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005117 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.003008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9145 % Double Excitation Contribution (+/-): 0.1338 % / 0.9517 % ||T1||/||T2|| : 9.5461 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 | | 0.694369 | | 7 2 | 1 1 | 4 | | -0.694369 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041658 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3694 % Double Excitation Contribution (+/-): 0.4932 % / 98.1374 % ||T1||/||T2|| : 0.1178 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 | | 0.081472 | | 8 1 | 1 3 | 3 | | -0.083790 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.682717 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.682717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.023404 Printed all double excitations greater than 0.198626 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= 0.615600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586814 15.968013 2 0.616404 16.773199 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= 0.616404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586813 15.967997 2 0.616403 16.773173 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.280627320550295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4385 % Double Excitation Contribution (+/-): 0.1042 % / 0.4573 % ||T1||/||T2|| : 13.3078 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 | | 0.693291 | | 7 2 | 1 1 | 4 | | 0.693291 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003387 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003387 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003386 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003638 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003386 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003638 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004414 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005509 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004635 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007344 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003835 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005705 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004851 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003835 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004414 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007972 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004635 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003733 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007344 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005509 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003887 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005705 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003331 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004851 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004125 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004734 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004125 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004734 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011400 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003183 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006150 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003104 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006242 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004770 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003097 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003493 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004204 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007915 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004740 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004955 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004635 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004014 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004458 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003292 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003109 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003052 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003907 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003022 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003563 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005385 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003112 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003978 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004501 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003590 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.007041 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003541 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003495 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005539 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010799 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004038 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005184 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003863 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009872 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003117 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003546 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005222 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003183 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006150 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003104 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011400 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003292 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006242 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004770 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003097 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003493 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004204 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004740 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004955 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004635 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004014 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004458 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007915 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004501 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003052 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003907 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003109 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003546 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005539 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010799 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003495 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003863 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009872 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004038 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005184 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003022 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003563 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005385 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003590 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.007041 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003112 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003978 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003541 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003117 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005222 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004597 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006834 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007110 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004627 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006728 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003802 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003944 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005268 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009494 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005098 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008128 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003215 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004984 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003198 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006912 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005319 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006645 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005333 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004659 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011576 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005944 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004978 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009223 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003215 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004984 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003198 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004659 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007972 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007110 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003733 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004627 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011576 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004597 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006834 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005944 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005268 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009494 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006912 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003887 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009223 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003331 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006645 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005333 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004978 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006728 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005319 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003802 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003944 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005098 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9364 % Double Excitation Contribution (+/-): 0.1325 % / 0.9311 % ||T1||/||T2|| : 9.6447 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 | | 0.694436 | | 7 2 | 1 1 | 4 | | -0.694436 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040716 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020626 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.586813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586834 15.968556 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.310196467018116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4385 % Double Excitation Contribution (+/-): 0.1042 % / 0.4573 % ||T1||/||T2|| : 13.3078 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 | | 0.693291 | | 7 2 | 1 1 | 4 | | 0.693291 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003387 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003387 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003386 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003638 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003386 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003638 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004414 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005509 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004635 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007344 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003835 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005705 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004851 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003835 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004414 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007972 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004635 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003733 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007344 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005509 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003887 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005705 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003331 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004851 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004125 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004734 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004125 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004734 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011400 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003183 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006150 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003104 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006242 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004770 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003097 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003493 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004204 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007915 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004740 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004955 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004635 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004014 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004458 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003292 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003109 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003052 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003907 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003022 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003563 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005385 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003112 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003978 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004501 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003590 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.007041 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003541 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003495 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005539 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010799 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004038 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005184 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003863 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009872 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003117 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003546 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005222 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003183 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006150 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003104 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011400 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003292 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006242 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004770 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003097 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003493 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004204 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004740 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004955 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004635 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004014 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004458 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007915 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004501 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003052 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003907 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003109 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003546 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005539 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010799 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003495 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003863 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009872 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004038 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005184 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003022 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003563 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005385 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003590 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.007041 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003112 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003978 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003541 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003117 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005222 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004597 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006834 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007110 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004627 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006728 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003802 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003944 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005268 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009494 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005098 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008128 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003215 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004984 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003198 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006912 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005319 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006645 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005333 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004659 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011576 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005944 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004978 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009223 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003215 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004984 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003198 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004659 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007972 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007110 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003733 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004627 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011576 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004597 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006834 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005944 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005268 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009494 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006912 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003887 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009223 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003331 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006645 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005333 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004978 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006728 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005319 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003802 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003944 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005098 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002997 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6210731266 Total MP2 energy: -108.8774637632 Total CC2 energy: -108.8788107495 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9351996 | 25.44808 | 205252.583 | 96.90 | | ^1Ag | 2 | 0.9824546 | 26.73395 | 215623.864 | 95.72 | | ^1Ag | 3 | 1.0992606 | 29.91240 | 241259.805 | 96.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8441318 | 22.97000 | 185265.523 | 99.50 | | ^3Ag | 2 | 0.9595614 | 26.11099 | 210599.386 | 98.73 | | ^3Ag | 3 | 1.0139391 | 27.59069 | 222533.900 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6162760 | 16.76972 | 135256.947 | 96.14 | | ^1B3u | 2 | 0.9691630 | 26.37227 | 212706.684 | 96.85 | | ^1B3u | 3 | 1.1171852 | 30.40016 | 245193.807 | 97.86 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5082925 | 13.83134 | 111557.317 | 99.16 | | ^3B3u | 2 | 0.9415961 | 25.62213 | 206656.451 | 99.08 | | ^3B3u | 3 | 1.0864242 | 29.56311 | 238442.549 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6162760 | 16.76972 | 135256.947 | 96.14 | | ^1B2u | 2 | 0.9691630 | 26.37227 | 212706.684 | 96.85 | | ^1B2u | 3 | 1.1171852 | 30.40016 | 245193.807 | 97.86 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5082925 | 13.83134 | 111557.317 | 99.16 | | ^3B2u | 2 | 0.9415961 | 25.62213 | 206656.451 | 99.08 | | ^3B2u | 3 | 1.0864242 | 29.56311 | 238442.549 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1003479 | 29.94199 | 241498.453 | 98.01 | | ^1B1g | 2 | 1.1036228 | 30.03110 | 242217.206 | 98.15 | | ^1B1g | 3 | 1.7897188 | 48.70073 | 392797.874 | 88.37 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0759767 | 29.27881 | 236149.579 | 99.49 | | ^3B1g | 2 | 1.1044869 | 30.05462 | 242406.844 | 99.42 | | ^3B1g | 3 | 1.7825615 | 48.50597 | 391227.028 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6436053 | 17.51339 | 141255.041 | 98.23 | | ^1B1u | 2 | 0.8168300 | 22.22708 | 179273.469 | 97.73 | | ^1B1u | 3 | 0.8801678 | 23.95058 | 193174.505 | 96.47 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5485524 | 14.92687 | 120393.339 | 99.61 | | ^3B1u | 2 | 0.5917023 | 16.10104 | 129863.642 | 99.59 | | ^3B1u | 3 | 0.8155573 | 22.19244 | 178994.146 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5219136 | 14.20199 | 114546.784 | 96.72 | | ^1B2g | 2 | 1.0134112 | 27.57632 | 222418.047 | 96.67 | | ^1B2g | 3 | 1.0393984 | 28.28347 | 228121.575 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4590468 | 12.49130 | 100749.132 | 99.21 | | ^3B2g | 2 | 0.9918987 | 26.99094 | 217696.608 | 99.11 | | ^3B2g | 3 | 1.0268902 | 27.94310 | 225376.348 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5219136 | 14.20199 | 114546.784 | 96.72 | | ^1B3g | 2 | 1.0134112 | 27.57632 | 222418.047 | 96.67 | | ^1B3g | 3 | 1.0393984 | 28.28347 | 228121.575 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4590468 | 12.49130 | 100749.132 | 99.21 | | ^3B3g | 2 | 0.9918987 | 26.99094 | 217696.608 | 99.11 | | ^3B3g | 3 | 1.0268902 | 27.94310 | 225376.348 | 99.07 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6302863 | 17.15096 | 138331.855 | 98.58 | | ^1Au | 2 | 0.6436054 | 17.51339 | 141255.062 | 98.23 | | ^1Au | 3 | 1.4101563 | 38.37231 | 309493.534 | 96.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5917036 | 16.10107 | 129863.924 | 99.59 | | ^3Au | 2 | 0.6280837 | 17.09103 | 137848.439 | 99.45 | | ^3Au | 3 | 1.3866813 | 37.73352 | 304341.367 | 98.96 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.9436111599 2 ^1Ag -107.8963561280 3 ^1Ag -107.7795501844 1 ^3Ag -108.0346789076 2 ^3Ag -107.9192493328 3 ^3Ag -107.8648716844 1 ^1B3u -108.2625347481 2 ^1B3u -107.9096477793 3 ^1B3u -107.7616255520 1 ^3B3u -108.3705182065 2 ^3B3u -107.9372146665 3 ^3B3u -107.7923865460 1 ^1B2u -108.2625347481 2 ^1B2u -107.9096477793 3 ^1B2u -107.7616255520 1 ^3B2u -108.3705182065 2 ^3B2u -107.9372146665 3 ^3B2u -107.7923865460 1 ^1B1g -107.7784628239 2 ^1B1g -107.7751879470 3 ^1B1g -107.0890919326 1 ^3B1g -107.8028340860 2 ^3B1g -107.7743238901 3 ^3B1g -107.0962492336 1 ^1B1u -108.2352054203 2 ^1B1u -108.0619807160 3 ^1B1u -107.9986429322 1 ^3B1u -108.3302583306 2 ^3B1u -108.2871084523 3 ^3B1u -108.0632534032 1 ^1B2g -108.3568971961 2 ^1B2g -107.8653995501 3 ^1B2g -107.8394123643 1 ^3B2g -108.4197639212 2 ^3B2g -107.8869120099 3 ^3B2g -107.8519205403 1 ^1B3g -108.3568971961 2 ^1B3g -107.8653995501 3 ^1B3g -107.8394123643 1 ^3B3g -108.4197639212 2 ^3B3g -107.8869120099 3 ^3B3g -107.8519205403 1 ^1Au -108.2485244377 2 ^1Au -108.2352053230 3 ^1Au -107.4686544374 1 ^3Au -108.2871071689 2 ^3Au -108.2507270393 3 ^3Au -107.4921294366 Total SCF energy: -108.6210731266 Total RSTAR energy: -108.8788107495 Total CCSD energy: -108.8904055691 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9276646 | 25.24304 | 203598.852 | 94.67 | | ^1Ag | 2 | 0.9810369 | 26.69537 | 215312.705 | 93.95 | | ^1Ag | 3 | 1.0795015 | 29.37473 | 236923.194 | 52.72 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8407024 | 22.87668 | 184512.846 | 99.20 | | ^3Ag | 2 | 0.9575410 | 26.05602 | 210155.962 | 98.56 | | ^3Ag | 3 | 1.0146214 | 27.60925 | 222683.662 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6065810 | 16.50591 | 133129.148 | 93.14 | | ^1B3u | 2 | 0.9620915 | 26.17984 | 211154.667 | 95.02 | | ^1B3u | 3 | 1.1079959 | 30.15010 | 243176.993 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5047166 | 13.73404 | 110772.482 | 98.83 | | ^3B3u | 2 | 0.9349601 | 25.44156 | 205200.032 | 98.68 | | ^3B3u | 3 | 1.0781962 | 29.33921 | 236636.710 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6065810 | 16.50591 | 133129.148 | 93.14 | | ^1B2u | 2 | 0.9620915 | 26.17984 | 211154.667 | 95.02 | | ^1B2u | 3 | 1.1079959 | 30.15010 | 243176.993 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5047166 | 13.73404 | 110772.482 | 98.83 | | ^3B2u | 2 | 0.9349601 | 25.44156 | 205200.032 | 98.68 | | ^3B2u | 3 | 1.0781962 | 29.33921 | 236636.710 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0539670 | 28.67990 | 231319.025 | 0.48 | | ^1B1g | 2 | 1.0863905 | 29.56219 | 238435.144 | 95.95 | | ^1B1g | 3 | 1.0895445 | 29.64801 | 239127.382 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0250616 | 27.89335 | 224975.015 | 0.03 | | ^3B1g | 2 | 1.0640114 | 28.95322 | 233523.516 | 99.01 | | ^3B1g | 3 | 1.0898843 | 29.65726 | 239201.958 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6368498 | 17.32956 | 139772.370 | 96.90 | | ^1B1u | 2 | 0.8144197 | 22.16149 | 178744.467 | 96.58 | | ^1B1u | 3 | 0.8786385 | 23.90897 | 192838.866 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5422736 | 14.75602 | 119015.305 | 99.50 | | ^3B1u | 2 | 0.5879527 | 15.99901 | 129040.699 | 99.48 | | ^3B1u | 3 | 0.8122202 | 22.10164 | 178261.720 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5181354 | 14.09918 | 113717.584 | 95.08 | | ^1B2g | 2 | 1.0074631 | 27.41447 | 221112.601 | 94.56 | | ^1B2g | 3 | 1.0290734 | 28.00251 | 225855.495 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4568589 | 12.43176 | 100268.942 | 98.98 | | ^3B2g | 2 | 0.9857576 | 26.82383 | 216348.782 | 98.68 | | ^3B2g | 3 | 1.0162810 | 27.65441 | 223047.888 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5181354 | 14.09918 | 113717.584 | 95.08 | | ^1B3g | 2 | 1.0074631 | 27.41447 | 221112.601 | 94.56 | | ^1B3g | 3 | 1.0290734 | 28.00251 | 225855.495 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4568589 | 12.43176 | 100268.942 | 98.98 | | ^3B3g | 2 | 0.9857576 | 26.82383 | 216348.782 | 98.68 | | ^3B3g | 3 | 1.0162810 | 27.65441 | 223047.888 | 98.45 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6276244 | 17.07853 | 137747.633 | 98.05 | | ^1Au | 2 | 0.6368496 | 17.32956 | 139772.337 | 96.90 | | ^1Au | 3 | 1.2396311 | 33.73208 | 272067.568 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5879527 | 15.99901 | 129040.706 | 99.48 | | ^3Au | 2 | 0.6199274 | 16.86908 | 136058.344 | 99.08 | | ^3Au | 3 | 1.0617389 | 28.89139 | 233024.756 | 1.76 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.9627409359 2 ^1Ag -107.9093686915 3 ^1Ag -107.8109040562 1 ^3Ag -108.0497031745 2 ^3Ag -107.9328645405 3 ^3Ag -107.8757841390 1 ^1B3u -108.2838245347 2 ^1B3u -107.9283141078 3 ^1B3u -107.7824096515 1 ^3B3u -108.3856890005 2 ^3B3u -107.9554454206 3 ^3B3u -107.8122093755 1 ^1B2u -108.2838245347 2 ^1B2u -107.9283141078 3 ^1B2u -107.7824096515 1 ^3B2u -108.3856890005 2 ^3B2u -107.9554454206 3 ^3B2u -107.8122093755 1 ^1B1g -107.8364385300 2 ^1B1g -107.8040151086 3 ^1B1g -107.8008610399 1 ^3B1g -107.8653439658 2 ^3B1g -107.8263941325 3 ^3B1g -107.8005212433 1 ^1B1u -108.2535557868 2 ^1B1u -108.0759858459 3 ^1B1u -108.0117670371 1 ^3B1u -108.3481319351 2 ^3B1u -108.3024528781 3 ^3B1u -108.0781854016 1 ^1B2g -108.3722701283 2 ^1B2g -107.8829424193 3 ^1B2g -107.8613322036 1 ^3B2g -108.4335466514 2 ^3B2g -107.9046479771 3 ^3B2g -107.8741246032 1 ^1B3g -108.3722701283 2 ^1B3g -107.8829424193 3 ^1B3g -107.8613322036 1 ^3B3g -108.4335466514 2 ^3B3g -107.9046479771 3 ^3B3g -107.8741246032 1 ^1Au -108.2627811649 2 ^1Au -108.2535559361 3 ^1Au -107.6507745054 1 ^3Au -108.3024528459 2 ^3Au -108.2704781337 3 ^3Au -107.8286666467 Total SCF energy: -108.6210731266 Total RSTAR energy: -108.8904055691 Total CC3 energy: -108.8970301196 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9262497 | 25.20454 | 203288.313 | 92.69 | | ^1Ag | 2 | 0.9790882 | 26.64234 | 214885.010 | 88.51 | | ^1Ag | 3 | 1.0120017 | 27.53797 | 222108.702 | 20.83 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8402186 | 22.86351 | 184406.675 | 99.08 | | ^3Ag | 2 | 0.9581577 | 26.07280 | 210291.298 | 98.26 | | ^3Ag | 3 | 1.0131858 | 27.57019 | 222368.572 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6054687 | 16.47564 | 132885.020 | 91.64 | | ^1B3u | 2 | 0.9613436 | 26.15949 | 210990.531 | 93.79 | | ^1B3u | 3 | 1.1028491 | 30.01005 | 242047.393 | 94.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5050705 | 13.74367 | 110850.160 | 98.64 | | ^3B3u | 2 | 0.9347470 | 25.43576 | 205153.251 | 98.38 | | ^3B3u | 3 | 1.0643801 | 28.96326 | 233604.434 | 6.45 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6054687 | 16.47564 | 132885.020 | 91.64 | | ^1B2u | 2 | 0.9613436 | 26.15949 | 210990.531 | 93.79 | | ^1B2u | 3 | 1.1028491 | 30.01005 | 242047.393 | 94.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5050705 | 13.74367 | 110850.160 | 98.64 | | ^3B2u | 2 | 0.9347470 | 25.43576 | 205153.251 | 98.38 | | ^3B2u | 3 | 1.0643801 | 28.96326 | 233604.434 | 6.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9760120 | 26.55864 | 214209.866 | 0.35 | | ^1B1g | 2 | 1.0831111 | 29.47295 | 237715.409 | 95.39 | | ^1B1g | 3 | 1.0861530 | 29.55573 | 238383.035 | 95.50 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9456320 | 25.73196 | 207542.229 | 0.01 | | ^3B1g | 2 | 1.0609309 | 28.86940 | 232847.423 | 98.83 | | ^3B1g | 3 | 1.0864947 | 29.56503 | 238458.024 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6335004 | 17.23842 | 139037.265 | 96.44 | | ^1B1u | 2 | 0.8062152 | 21.93823 | 176943.784 | 95.99 | | ^1B1u | 3 | 0.8763885 | 23.84775 | 192345.050 | 94.24 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5419389 | 14.74691 | 118941.828 | 99.47 | | ^3B1u | 2 | 0.5868447 | 15.96886 | 128797.526 | 99.44 | | ^3B1u | 3 | 0.8111394 | 22.07222 | 178024.511 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5180682 | 14.09735 | 113702.817 | 94.26 | | ^1B2g | 2 | 1.0073010 | 27.41005 | 221077.004 | 93.23 | | ^1B2g | 3 | 1.0247311 | 27.88435 | 224902.482 | 93.95 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4566505 | 12.42609 | 100223.203 | 98.84 | | ^3B2g | 2 | 0.9852973 | 26.81130 | 216247.752 | 98.42 | | ^3B2g | 3 | 1.0127638 | 27.55871 | 222275.965 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5180682 | 14.09735 | 113702.817 | 94.26 | | ^1B3g | 2 | 1.0073010 | 27.41005 | 221077.004 | 93.23 | | ^1B3g | 3 | 1.0247311 | 27.88435 | 224902.482 | 93.95 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4566505 | 12.42609 | 100223.203 | 98.84 | | ^3B3g | 2 | 0.9852973 | 26.81130 | 216247.752 | 98.42 | | ^3B3g | 3 | 1.0127638 | 27.55871 | 222275.965 | 97.94 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6255295 | 17.02152 | 137287.866 | 97.94 | | ^1Au | 2 | 0.6335005 | 17.23843 | 139037.297 | 96.44 | | ^1Au | 3 | 1.1495028 | 31.27956 | 252286.704 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5868337 | 15.96856 | 128795.098 | 99.44 | | ^3Au | 2 | 0.6164028 | 16.77317 | 135284.776 | 98.94 | | ^3Au | 3 | 0.9878369 | 26.88041 | 216805.133 | 1.37 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.9707804056 2 ^1Ag -107.9179419628 3 ^1Ag -107.8850284008 1 ^3Ag -108.0568114762 2 ^3Ag -107.9388724546 3 ^3Ag -107.8838443479 1 ^1B3u -108.2915614132 2 ^1B3u -107.9356865154 3 ^1B3u -107.7941810419 1 ^3B3u -108.3919596227 2 ^3B3u -107.9622831193 3 ^3B3u -107.8326499925 1 ^1B2u -108.2915614132 2 ^1B2u -107.9356865154 3 ^1B2u -107.7941810419 1 ^3B2u -108.3919596227 2 ^3B2u -107.9622831193 3 ^3B2u -107.8326499925 1 ^1B1g -107.9210181457 2 ^1B1g -107.8139190100 3 ^1B1g -107.8108770837 1 ^3B1g -107.9513981375 2 ^3B1g -107.8360991879 3 ^3B1g -107.8105354088 1 ^1B1u -108.2635297200 2 ^1B1u -108.0908149110 3 ^1B1u -108.0206415778 1 ^3B1u -108.3550912685 2 ^3B1u -108.3101854060 3 ^3B1u -108.0858907559 1 ^1B2g -108.3789619608 2 ^1B2g -107.8897291615 3 ^1B2g -107.8722990029 1 ^3B2g -108.4403796034 2 ^3B2g -107.9117328535 3 ^3B2g -107.8842662944 1 ^1B3g -108.3789619608 2 ^1B3g -107.8897291615 3 ^1B3g -107.8722990029 1 ^3B3g -108.4403796034 2 ^3B3g -107.9117328535 3 ^3B3g -107.8842662944 1 ^1Au -108.2715005699 2 ^1Au -108.2635295765 3 ^1Au -107.7475273045 1 ^3Au -108.3101964670 2 ^3Au -108.2806273206 3 ^3Au -107.9091932409 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1372.911 271.806 Date and time (Linux) : Wed Oct 9 08:30:26 2019 Host name : nazare024.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 53 seconds Total wall time used in DALTON: 4 minutes 32 seconds Date and time (Linux) : Wed Oct 9 08:30:26 2019 Host name : nazare024.cluster