************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:08:13 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.05000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.646379 0.000000 1.000000 0.000000 IC 8.646379 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58449.79 MHz ( 1.949675 cm-1) @ Nuclear repulsion energy : 23.333333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.700898 -1.359121 -0.479771 Huckel EHT eigenvalues for symmetry : 2 -0.646007 Huckel EHT eigenvalues for symmetry : 3 -0.646007 Huckel EHT eigenvalues for symmetry : 5 -15.693417 -0.815719 -0.228674 Huckel EHT eigenvalues for symmetry : 6 -0.371393 Huckel EHT eigenvalues for symmetry : 7 -0.371393 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:08:13 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.644405097 2.65D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011175 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.943114183 4.00D-01 -2.99D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999128 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.951791222 8.36D-02 -8.68D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003969 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.952323597 1.51D-02 -5.32D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003437 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.952342517 1.55D-03 -1.89D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003533 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.952342704 1.04D-04 -1.87D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003525 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.952342705 7.87D-06 -5.84D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003526 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.952342705 8.80D-07 -5.83D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 8 iterations ! @ Converged SCF energy, gradient: -108.952342704568 8.80D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.69192692 -1.46153496 -0.62564692 0.80810254 0.88094565 1.76160460 2.78252680 3.86115301 2 B3u -0.60278230 0.87559838 1.86792697 3 B2u -0.60278230 0.87559838 1.86792697 4 B1g 1.76160460 5 B1u -15.68875632 -0.77902211 0.58850767 1.08729520 1.56371034 2.28935177 3.24320361 4.18847432 6 B2g 0.16800662 1.04752809 2.98066728 7 B3g 0.16800662 1.04752809 2.98066728 8 Au 2.28935177 E(LUMO) : 0.16800662 au (symmetry 7) - E(HOMO) : -0.60278230 au (symmetry 2) ------------------------------------------ gap : 0.77078892 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.952342704568 @ Nuclear repulsion: 23.333333333333 @ Electronic energy: -132.285676037901 @ Final gradient norm: 0.000000880057 Date and time (Linux) : Wed Oct 9 09:08:13 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 0.7071 -0.0075 -0.0121 -0.2921 -0.3099 -0.0000 0.2870 2 N :s 0.0028 0.6618 0.1981 -1.1256 -1.3614 -0.0000 0.7225 3 N :s 0.0002 -0.1912 0.2244 1.1472 1.8399 0.0000 -0.9514 4 N :pz -0.0021 -0.3162 0.6698 0.4818 -0.6275 0.0000 -0.5215 5 N :pz 0.0014 0.1098 -0.0961 -1.0387 0.7865 -0.0000 0.7871 6 N :dxx -0.0008 -0.0059 0.0030 -0.0450 -0.0953 0.3276 0.3770 7 N :dyy -0.0008 -0.0059 0.0030 -0.0450 -0.0953 -0.3276 0.3770 8 N :dzz -0.0004 0.0184 -0.0181 -0.1097 -0.0962 -0.0000 -0.3256 Orbital 8 1 N :s 0.3242 2 N :s 2.5351 3 N :s -0.6245 4 N :pz -0.1955 5 N :pz 0.1310 6 N :dxx -0.4802 7 N :dyy -0.4802 8 N :dzz -0.6202 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6279 -0.9539 0.4173 2 N :px -0.0304 1.0613 -0.2585 3 N :dxz -0.0471 0.1031 0.5955 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6279 -0.9539 0.4173 2 N :py -0.0304 1.0613 -0.2585 3 N :dyz -0.0471 0.1031 0.5955 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6551 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7078 0.0030 0.0197 -0.2189 -0.6650 -0.0000 -0.1534 2 N :s 0.0033 0.6567 -0.3571 -0.5965 -2.7082 -0.0000 -0.6980 3 N :s -0.0017 0.0563 -3.4350 1.8881 8.0477 0.0000 -2.4617 4 N :pz -0.0030 0.3163 0.1109 -1.0089 0.4158 -0.0000 1.5983 5 N :pz 0.0019 -0.0384 2.4743 0.3233 -3.0818 -0.0000 0.8061 6 N :dxx -0.0007 0.0022 0.0035 -0.0107 -0.1566 -0.3869 0.2798 7 N :dyy -0.0007 0.0022 0.0035 -0.0107 -0.1566 0.3869 0.2798 8 N :dzz 0.0002 -0.0098 -0.0452 -0.2129 0.0029 0.0000 -0.7722 Orbital 8 1 N :s -0.1129 2 N :s 1.1017 3 N :s 3.2731 4 N :pz 0.5749 5 N :pz -1.4785 6 N :dxx -0.6441 7 N :dyy -0.6441 8 N :dzz -0.6982 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6337 1.0795 -0.3308 2 N :px 0.3729 -1.6478 -0.3026 3 N :dxz 0.0131 0.0637 1.0892 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6337 1.0795 -0.3308 2 N :py 0.3729 -1.6478 -0.3026 3 N :dyz 0.0131 0.0637 1.0892 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7738 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:08:13 2019 Host name : nazare024.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6919 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6888 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -109.2669609904103822 Iter. 1: Coupled cluster CC2 energy : -109.2667758035081675 Iter. 2: Coupled cluster CC2 energy : -109.2718161599694469 Iter. 3: Coupled cluster CC2 energy : -109.2724916090423761 Iter. 4: Coupled cluster CC2 energy : -109.2724803355064438 Iter. 5: Coupled cluster CC2 energy : -109.2724827707784527 Iter. 6: Coupled cluster CC2 energy : -109.2724830996866956 Iter. 7: Coupled cluster CC2 energy : -109.2724831025498560 CC2 energy converged to within 0.10D-07 is -109.272483102550 Final 2-norm of the CC vector function: 3.00161917D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9523427046 Total MP2 energy: -109.2669609904 Total CC2 energy: -109.2724831025 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9394457352 25.5636188457 2 1.0095179231 27.4703800725 3 1.0552203527 28.7140064432 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.333037367323101 @@ 1 2 -108.262965179444933 @@ 1 3 -108.217262749862016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1608 % Double Excitation Contribution : 6.8392 % ||T1||/||T2|| : 3.6907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.942712 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | -0.061143 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.127075 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.127078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.193040 Printed all double excitations greater than 0.052304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9761 % Double Excitation Contribution : 4.0239 % ||T1||/||T2|| : 4.8838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.927173 | | 2 2 | 1 1 | 11 | | 0.212060 | | 3 3 | 1 1 | 13 | | 0.212059 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 19 8 | 599 | -0.050719 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.093125 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.093125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7934 % Double Excitation Contribution : 6.2066 % ||T1||/||T2|| : 3.8874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.856704 | | 2 2 | 1 1 | 11 | | -0.283428 | | 3 3 | 1 1 | 13 | | -0.283439 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.052517 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.052510 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.051086 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.096192 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.096194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193694 Printed all double excitations greater than 0.049826 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8815952342 23.9894266361 2 0.9693060790 26.3761601328 3 0.9937430736 27.0411245814 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.390887868326047 @@ 1 2 -108.303177023548457 @@ 1 3 -108.278740028962204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7614 % Double Excitation Contribution (+/-): 0.3795 % / 0.8591 % ||T1||/||T2|| : 8.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.243964 | | 1 1 | 2 2 | 7 | | 0.290563 | | 5 5 | 1 1 | 15 | | 0.896029 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 455 | -0.022260 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.030548 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.043318 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.030548 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.043319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7270 % Double Excitation Contribution (+/-): 0.4717 % / 0.8013 % ||T1||/||T2|| : 8.8066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.734604 | | 1 1 | 2 2 | 7 | | 0.505411 | | 2 2 | 1 1 | 11 | | 0.290269 | | 3 3 | 1 1 | 13 | | 0.290268 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.029626 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.029626 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035773 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.024941 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035773 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.024941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4531 % Double Excitation Contribution (+/-): 0.9438 % / 1.6031 % ||T1||/||T2|| : 6.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.622199 | | 1 1 | 2 2 | 7 | | -0.622315 | | 5 5 | 1 1 | 15 | | 0.369704 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.045141 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.054582 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.045139 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.054573 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.033847 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.036802 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.033846 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.036803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031918 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5310644432 14.4509986050 2 1.0141096056 27.5953261085 3 1.0637396898 28.9458293995 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.741418659320843 @@ 2 2 -108.258373496967522 @@ 2 3 -108.208743412713631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7208 % Double Excitation Contribution : 7.2792 % ||T1||/||T2|| : 3.5690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.955204 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.062100 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.160911 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.128514 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.061006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.192583 Printed all double excitations greater than 0.053960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3815 % Double Excitation Contribution : 5.6185 % ||T1||/||T2|| : 4.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.969314 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.065364 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.061031 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.052895 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.079034 | | 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.052523 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.090248 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.090440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.194300 Printed all double excitations greater than 0.047407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1557 % Double Excitation Contribution : 1.8443 % ||T1||/||T2|| : 7.2953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.979306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.031132 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.048989 | | 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.029286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027161 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4278974611 11.6436822171 2 0.9894317224 26.9238067489 3 1.0213808779 27.7931874925 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.844585641426434 @@ 2 2 -108.283051380107764 @@ 2 3 -108.251102224676785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5037 % Double Excitation Contribution (+/-): 0.3867 % / 1.1097 % ||T1||/||T2|| : 8.1136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.983503 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.029283 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.042589 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.042561 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.057561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3856 % Double Excitation Contribution (+/-): 0.5071 % / 1.1073 % ||T1||/||T2|| : 7.8067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.322459 | | 1 2 | 2 1 | 6 | | -0.225017 | | 2 1 | 1 2 | 3 | | -0.903997 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | 0.035865 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | 0.029057 | | 6 5 1 1 | 3 2 1 2 | 3 8 | (+) 459 | -0.025454 | | 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.026411 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.031543 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.026984 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.031795 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.040418 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.039919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3403 % Double Excitation Contribution (+/-): 0.1586 % / 0.5011 % ||T1||/||T2|| : 12.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.917011 | | 2 1 | 1 2 | 3 | | -0.358258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 1 | 2 2 | (+) 15 | -0.003807 | | 2 1 1 1 | 2 5 2 1 | 4 5 | (+) 56 | -0.004156 | | 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.005107 | | 2 1 1 1 | 1 1 1 2 | 1 6 | (-) 66 | 0.004598 | | 2 1 1 1 | 1 2 2 2 | 3 7 | (-) 81 | 0.007975 | | 2 1 1 1 | 2 2 2 2 | 4 7 | (-) 82 | 0.003931 | | 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | -0.006604 | | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.014194 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | 0.009612 | | 2 1 1 1 | 2 4 1 2 | 2 9 | (+) 106 | 0.007590 | | 2 1 1 1 | 2 5 2 2 | 4 10 | (+) 121 | 0.004996 | | 2 1 1 1 | 2 5 2 2 | 4 10 | (-) 121 | 0.008649 | | 1 1 2 1 | 4 2 1 1 | 8 2 | (-) 21 | -0.005280 | | 1 1 2 1 | 4 4 1 1 | 8 4 | (-) 47 | -0.003802 | | 1 1 2 1 | 5 5 1 1 | 9 5 | (+) 61 | 0.005391 | | 1 1 2 1 | 5 5 1 1 | 9 5 | (-) 61 | 0.007085 | | 1 1 2 1 | 2 1 1 2 | 6 6 | (-) 71 | -0.004576 | | 1 1 2 1 | 1 2 1 2 | 5 7 | (-) 83 | -0.003624 | | 1 1 2 1 | 5 2 1 2 | 9 7 | (-) 87 | 0.012814 | | 1 1 2 1 | 1 3 1 2 | 5 8 | (+) 96 | -0.006400 | | 1 1 2 1 | 2 3 1 2 | 6 8 | (+) 97 | -0.003554 | | 1 1 2 1 | 2 3 1 2 | 6 8 | (-) 97 | 0.005142 | | 1 1 2 1 | 5 5 1 2 | 9 10 | (-) 126 | 0.004713 | | 6 1 5 1 | 1 1 1 1 | 11 1 | (-) 11 | 0.003319 | | 6 1 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004075 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 51 | -0.006189 | | 6 1 5 1 | 3 4 1 1 | 13 4 | (+) 52 | 0.003289 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.008823 | | 2 2 1 2 | 1 1 1 1 | 1 11 | (-) 131 | -0.005684 | | 2 2 1 2 | 1 1 2 1 | 3 11 | (+) 133 | -0.005271 | | 1 2 2 2 | 4 2 1 1 | 8 12 | (-) 151 | -0.004341 | | 4 2 3 2 | 1 2 1 1 | 10 12 | (+) 153 | 0.003968 | | 6 2 5 2 | 1 1 1 1 | 11 11 | (+) 141 | 0.003992 | | 6 3 5 3 | 2 2 1 1 | 12 14 | (+) 181 | 0.004996 | | 6 3 5 3 | 2 2 1 1 | 12 14 | (-) 181 | 0.008649 | | 2 5 1 5 | 2 1 2 1 | 4 15 | (-) 186 | 0.004713 | | 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | -0.014503 | | 2 5 1 5 | 2 3 2 1 | 4 17 | (+) 212 | 0.003318 | | 2 5 1 5 | 2 3 2 1 | 4 17 | (-) 212 | 0.003788 | | 1 5 2 5 | 5 1 1 1 | 9 15 | (+) 191 | -0.005271 | | 1 5 2 5 | 5 1 1 1 | 9 15 | (-) 191 | -0.006469 | | 1 5 2 5 | 2 2 1 1 | 6 16 | (+) 201 | 0.006089 | | 1 5 2 5 | 2 2 1 1 | 6 16 | (-) 201 | 0.013151 | | 4 5 3 5 | 1 4 1 1 | 10 18 | (+) 231 | 0.003746 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.014693 | | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.006834 | | 6 5 5 5 | 3 3 1 1 | 13 17 | (-) 221 | 0.003472 | | 2 3 3 1 | 2 1 1 1 | 6 1 | (-) 266 | 0.003624 | | 4 4 1 2 | 1 1 1 1 | 1 5 | (-) 289 | 0.003372 | | 4 4 1 2 | 1 1 2 1 | 2 5 | (-) 290 | 0.003596 | | 3 4 2 2 | 1 1 1 1 | 3 5 | (-) 291 | 0.005247 | | 3 4 2 2 | 2 1 1 1 | 4 5 | (-) 292 | 0.005735 | | 2 4 3 2 | 2 1 1 1 | 6 5 | (-) 294 | -0.006031 | | 4 1 1 3 | 1 1 2 1 | 2 6 | (+) 297 | -0.009959 | | 4 1 1 3 | 1 1 2 1 | 2 6 | (-) 297 | 0.011166 | | 4 1 1 3 | 1 3 1 1 | 1 8 | (-) 310 | -0.003936 | | 4 1 1 3 | 1 5 1 1 | 1 10 | (+) 324 | 0.004063 | | 8 1 5 3 | 1 1 1 1 | 7 6 | (+) 302 | 0.003975 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | 0.012281 | | 6 5 1 1 | 1 2 2 1 | 4 2 | (-) 370 | 0.007279 | | 6 5 1 1 | 1 2 1 2 | 1 8 | (-) 457 | 0.004807 | | 6 5 1 1 | 3 2 1 2 | 3 8 | (+) 459 | -0.011262 | | 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.012008 | | 6 5 1 1 | 1 2 2 2 | 4 8 | (+) 460 | -0.003884 | | 6 5 1 1 | 1 2 2 2 | 4 8 | (-) 460 | 0.004193 | | 6 5 1 1 | 1 5 1 2 | 1 11 | (-) 502 | -0.010202 | | 6 5 1 1 | 1 5 2 2 | 4 11 | (+) 505 | 0.010246 | | 6 5 1 1 | 1 5 2 2 | 4 11 | (-) 505 | -0.010937 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.011604 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (+) 434 | 0.009285 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.008221 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.009496 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.010013 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (+) 437 | -0.003568 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.004798 | | 5 5 2 1 | 4 1 1 2 | 10 7 | (-) 451 | -0.005024 | | 5 5 2 1 | 4 4 1 2 | 10 10 | (-) 496 | -0.007302 | | 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | 0.003646 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | -0.003672 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | 0.004801 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.011206 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.015099 | | 2 5 5 1 | 1 3 1 2 | 14 9 | (-) 485 | 0.003671 | | 6 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | 0.009080 | | 6 6 1 2 | 2 2 2 1 | 5 14 | (+) 551 | -0.009063 | | 6 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | 0.010387 | | 5 6 2 2 | 6 1 1 1 | 12 13 | (+) 543 | 0.003351 | | 6 7 1 3 | 1 1 1 1 | 1 16 | (-) 577 | -0.004549 | | 6 7 1 3 | 3 2 1 1 | 3 17 | (-) 594 | 0.006074 | | 6 7 1 3 | 1 2 2 1 | 4 17 | (-) 595 | 0.003258 | | 6 7 1 3 | 3 2 2 1 | 6 17 | (+) 597 | -0.006072 | | 6 7 1 3 | 3 2 2 1 | 6 17 | (-) 597 | 0.006570 | | 5 7 2 3 | 1 2 1 1 | 7 17 | (+) 598 | -0.003250 | | 8 7 3 3 | 1 1 1 1 | 13 16 | (+) 589 | 0.003263 | | 8 7 3 3 | 1 1 1 1 | 13 16 | (-) 589 | -0.005049 | | 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.004470 | | 6 1 1 5 | 3 4 1 1 | 3 22 | (-) 669 | -0.004607 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | -0.005366 | | 5 1 2 5 | 4 2 1 1 | 10 20 | (-) 646 | 0.004549 | | 5 1 2 5 | 1 3 1 1 | 7 21 | (-) 658 | -0.008332 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.014193 | | 5 1 2 5 | 5 5 1 1 | 11 23 | (-) 692 | 0.005033 | | 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.004153 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.015452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003249 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5310644432 14.4509986050 2 1.0141096056 27.5953261085 3 1.0637396898 28.9458293995 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.741418659320843 @@ 3 2 -108.258373496967508 @@ 3 3 -108.208743412713631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7208 % Double Excitation Contribution : 7.2792 % ||T1||/||T2|| : 3.5690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.955204 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.061006 | | 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.062100 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.128514 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.160911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.192583 Printed all double excitations greater than 0.053960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3815 % Double Excitation Contribution : 5.6185 % ||T1||/||T2|| : 4.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.969314 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.079034 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.052895 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.061031 | | 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.065364 | | 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.052523 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.090440 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.090248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.194300 Printed all double excitations greater than 0.047407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1557 % Double Excitation Contribution : 1.8443 % ||T1||/||T2|| : 7.2953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.979306 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.031132 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.048989 | | 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.029286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027161 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4278974611 11.6436822171 2 0.9894317224 26.9238067489 3 1.0213808779 27.7931874925 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.844585641426420 @@ 3 2 -108.283051380107736 @@ 3 3 -108.251102224676785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5037 % Double Excitation Contribution (+/-): 0.3867 % / 1.1097 % ||T1||/||T2|| : 8.1136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.983503 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.029283 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.057561 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.042589 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.042561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3856 % Double Excitation Contribution (+/-): 0.5071 % / 1.1073 % ||T1||/||T2|| : 7.8067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.322459 | | 1 3 | 2 1 | 7 | | -0.225017 | | 3 1 | 1 2 | 3 | | -0.903997 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | 0.035865 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | 0.029057 | | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.031795 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.026984 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.031543 | | 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.026411 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.039919 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.040418 | | 7 6 2 1 | 2 3 1 2 | 4 6 | (+) 745 | 0.025454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3403 % Double Excitation Contribution (+/-): 0.1586 % / 0.5011 % ||T1||/||T2|| : 12.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.917011 | | 3 1 | 1 2 | 3 | | -0.358258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 1 | 1 2 | (+) 14 | -0.004075 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (+) 15 | -0.003807 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 53 | -0.006189 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (+) 54 | 0.003289 | | 3 1 1 1 | 2 5 2 1 | 4 5 | (+) 56 | -0.004156 | | 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.005107 | | 3 1 1 1 | 1 1 1 2 | 1 6 | (-) 66 | 0.004598 | | 3 1 1 1 | 1 2 2 2 | 3 7 | (+) 81 | 0.004996 | | 3 1 1 1 | 1 2 2 2 | 3 7 | (-) 81 | 0.008649 | | 3 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.006469 | | 3 1 1 1 | 1 4 2 2 | 3 9 | (-) 107 | 0.012814 | | 1 1 3 1 | 3 2 1 1 | 8 2 | (-) 21 | -0.005280 | | 1 1 3 1 | 3 4 1 1 | 8 4 | (-) 47 | -0.003802 | | 1 1 3 1 | 4 5 1 1 | 9 5 | (+) 61 | 0.005391 | | 1 1 3 1 | 4 5 1 1 | 9 5 | (-) 61 | 0.007085 | | 1 1 3 1 | 3 1 1 2 | 8 6 | (-) 73 | -0.004576 | | 1 1 3 1 | 3 2 1 2 | 8 7 | (-) 86 | 0.004713 | | 1 1 3 1 | 5 3 1 2 | 10 8 | (-) 101 | 0.007975 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.014194 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.008823 | | 1 1 3 1 | 4 5 1 2 | 9 10 | (+) 126 | 0.007590 | | 7 1 5 1 | 3 1 1 1 | 13 1 | (-) 13 | 0.003319 | | 7 1 5 1 | 1 3 1 2 | 11 8 | (-) 102 | 0.003931 | | 7 1 5 1 | 2 3 1 2 | 12 8 | (-) 103 | 0.003624 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | 0.009612 | | 7 1 5 1 | 2 4 1 2 | 12 9 | (+) 116 | -0.006400 | | 7 1 5 1 | 3 4 1 2 | 13 9 | (+) 117 | -0.003554 | | 7 1 5 1 | 3 4 1 2 | 13 9 | (-) 117 | 0.005142 | | 3 2 1 2 | 1 2 2 1 | 3 12 | (-) 146 | -0.004713 | | 1 2 3 2 | 5 2 1 1 | 10 12 | (-) 153 | 0.005684 | | 7 2 5 2 | 1 1 1 1 | 11 11 | (+) 141 | -0.004996 | | 7 2 5 2 | 1 1 1 1 | 11 11 | (-) 141 | -0.008649 | | 3 3 1 3 | 2 2 2 1 | 4 14 | (-) 173 | -0.004341 | | 4 3 2 3 | 1 1 1 1 | 5 13 | (+) 161 | 0.003992 | | 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | -0.014503 | | 1 5 3 5 | 1 2 1 1 | 6 16 | (+) 201 | 0.006089 | | 1 5 3 5 | 1 2 1 1 | 6 16 | (-) 201 | 0.013151 | | 1 5 3 5 | 1 3 1 1 | 6 17 | (+) 214 | 0.003318 | | 1 5 3 5 | 1 3 1 1 | 6 17 | (-) 214 | 0.003788 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.014693 | | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.006834 | | 7 5 5 5 | 3 3 1 1 | 13 17 | (-) 221 | 0.003472 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (+) 233 | 0.003746 | | 2 2 3 1 | 1 1 1 1 | 5 1 | (-) 265 | 0.003624 | | 4 1 1 2 | 1 2 1 1 | 1 6 | (+) 296 | 0.005271 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | 0.012281 | | 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | 0.006604 | | 4 1 1 2 | 1 5 1 1 | 1 9 | (-) 317 | 0.005735 | | 3 1 2 2 | 1 2 1 1 | 3 6 | (+) 298 | 0.004063 | | 3 1 2 2 | 1 5 1 1 | 3 9 | (+) 319 | -0.005271 | | 3 1 2 2 | 1 5 1 1 | 3 9 | (-) 319 | 0.006031 | | 3 1 2 2 | 2 5 1 1 | 4 9 | (+) 320 | -0.003968 | | 2 1 3 2 | 2 4 1 1 | 6 8 | (-) 315 | 0.003372 | | 2 1 3 2 | 2 5 1 1 | 6 9 | (-) 322 | 0.005247 | | 8 1 5 2 | 1 4 1 1 | 7 8 | (-) 316 | 0.003596 | | 8 1 5 2 | 1 5 1 1 | 7 9 | (+) 323 | -0.009959 | | 8 1 5 2 | 1 5 1 1 | 7 9 | (-) 323 | 0.011166 | | 2 4 3 3 | 1 1 1 1 | 5 10 | (+) 328 | 0.003975 | | 2 6 3 5 | 2 1 1 1 | 6 11 | (-) 336 | -0.003936 | | 7 5 1 1 | 1 2 2 1 | 4 2 | (-) 370 | 0.007279 | | 7 5 1 1 | 1 2 1 2 | 1 8 | (-) 457 | 0.004193 | | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.015099 | | 7 5 1 1 | 1 2 2 2 | 4 8 | (-) 460 | 0.004807 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 519 | -0.007302 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.010013 | | 8 5 2 1 | 1 5 1 2 | 7 11 | (-) 508 | 0.004549 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.004798 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.011604 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (+) 437 | 0.009285 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.008221 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.011206 | | 5 5 3 1 | 3 1 1 2 | 10 7 | (-) 451 | -0.005024 | | 5 5 3 1 | 2 6 1 2 | 9 12 | (-) 525 | -0.010937 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 528 | -0.010202 | | 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.012008 | | 3 5 5 1 | 1 3 1 2 | 14 9 | (-) 485 | 0.003671 | | 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | 0.004801 | | 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | 0.003646 | | 7 6 1 2 | 2 3 2 1 | 5 15 | (+) 566 | 0.003351 | | 5 6 3 2 | 3 3 1 1 | 10 15 | (-) 571 | 0.010387 | | 5 6 3 2 | 6 3 1 1 | 13 15 | (-) 574 | 0.009080 | | 7 7 1 3 | 3 3 2 1 | 6 18 | (+) 612 | 0.003263 | | 7 7 1 3 | 3 3 2 1 | 6 18 | (-) 612 | -0.005049 | | 5 7 3 3 | 2 2 1 1 | 9 17 | (-) 600 | 0.004549 | | 5 7 3 3 | 4 3 1 1 | 11 18 | (-) 617 | 0.006570 | | 3 7 5 3 | 1 3 1 1 | 14 18 | (-) 620 | 0.006074 | | 3 7 5 3 | 2 3 1 1 | 15 18 | (-) 621 | 0.003258 | | 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.004153 | | 7 1 1 5 | 3 4 1 1 | 3 22 | (-) 669 | -0.004607 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | -0.005366 | | 8 1 2 5 | 1 3 1 1 | 7 21 | (-) 658 | -0.008332 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.015452 | | 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.004470 | | 5 1 3 5 | 4 5 1 1 | 11 23 | (-) 692 | 0.005033 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.014193 | | 7 6 2 1 | 2 3 1 2 | 4 6 | (+) 745 | 0.011262 | | 7 6 2 1 | 3 3 1 2 | 5 6 | (+) 746 | 0.003884 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.009496 | | 6 6 3 1 | 3 1 1 2 | 8 4 | (+) 731 | 0.003568 | | 8 5 1 2 | 1 4 1 1 | 1 10 | (+) 778 | -0.010246 | | 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | 0.003672 | | 8 5 1 2 | 1 6 2 1 | 2 12 | (+) 797 | 0.003250 | | 7 5 2 2 | 1 4 1 1 | 3 10 | (+) 780 | 0.009063 | | 7 5 2 2 | 3 4 1 1 | 5 10 | (+) 782 | 0.006072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003249 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.600 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0678047033 29.0564440416 2 1.0713892783 29.1539852913 3 1.5216021554 41.4049008644 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.204678399292007 @@ 4 2 -108.201093824210119 @@ 4 3 -107.750880947182679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.0564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1888 % Double Excitation Contribution : 4.8112 % ||T1||/||T2|| : 4.4480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.689533 | | 3 2 | 1 1 | 3 | | 0.689574 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.053770 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.055034 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.064126 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.063573 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.063572 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.055029 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.053766 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.064121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195129 Printed all double excitations greater than 0.043869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6972 % Double Excitation Contribution : 4.3028 % ||T1||/||T2|| : 4.7160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.691433 | | 3 2 | 1 1 | 3 | | 0.691467 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.054013 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.055292 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.057591 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.055292 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.055289 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.055290 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.054010 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.057587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.195650 Printed all double excitations greater than 0.041486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8303 % Double Excitation Contribution : 94.1697 % ||T1||/||T2|| : 0.2488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.076792 | | 2 3 | 2 1 | 6 | | 0.152466 | | 3 2 | 1 1 | 3 | | 0.076797 | | 3 2 | 2 1 | 4 | | 0.152472 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.446067 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.520920 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.521470 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.445465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.048292 Printed all double excitations greater than 0.194082 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 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 1.0477277260 28.5101216997 2 1.0714994854 29.1569841772 3 1.5239654261 41.4692087325 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.224755376548273 @@ 4 2 -108.200983617177599 @@ 4 3 -107.748517676442816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9025 % Double Excitation Contribution (+/-): 0.1666 % / 0.9309 % ||T1||/||T2|| : 9.4931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.702962 | | 3 2 | 1 1 | 3 | | 0.702962 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.023550 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.022469 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.028744 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.026593 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.026592 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.022470 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.023549 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.028743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6891 % Double Excitation Contribution (+/-): 0.1766 % / 1.1343 % ||T1||/||T2|| : 8.6767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.702178 | | 3 2 | 1 1 | 3 | | -0.702177 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.023960 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.023720 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.032710 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.032430 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.032430 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.023720 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.023959 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.032709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0204 % Double Excitation Contribution (+/-): 0.0310 % / 81.9485 % ||T1||/||T2|| : 0.4688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.134329 | | 2 3 | 2 1 | 6 | | 0.268378 | | 3 2 | 1 1 | 3 | | -0.134373 | | 3 2 | 2 1 | 4 | | -0.268472 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.371352 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.521126 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.521568 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.370476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.084901 Printed all double excitations greater than 0.181085 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4015552934 10.9268753698 2 0.6108924226 16.6232284233 3 0.8106687571 22.0594190154 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.870927809165110 @@ 5 2 -108.661590679913630 @@ 5 3 -108.461814345487625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1163 % Double Excitation Contribution : 1.8837 % ||T1||/||T2|| : 7.2171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.696237 | | 7 3 | 1 1 | 16 | | 0.696237 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.033280 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.031188 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.031188 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.033280 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.034710 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.031679 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.034710 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.031679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198107 Printed all double excitations greater than 0.027450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8572 % Double Excitation Contribution : 2.1428 % ||T1||/||T2|| : 6.7578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 8 | | 0.202560 | | 6 2 | 1 1 | 13 | | 0.666157 | | 7 3 | 1 1 | 16 | | 0.666157 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.032934 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.031271 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.031271 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.032934 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.032512 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.035005 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.032512 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.035005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2648 % Double Excitation Contribution : 4.7352 % ||T1||/||T2|| : 4.4853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.963156 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.060773 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.063260 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.095538 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.095538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043521 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2945610115 8.0154128579 2 0.3395466342 9.2395339200 3 0.7596041535 20.6698804682 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.977922091023856 @@ 5 2 -108.932936468366549 @@ 5 3 -108.512878949056230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5948 % Double Excitation Contribution (+/-): 0.1325 % / 0.2727 % ||T1||/||T2|| : 15.6787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.696323 | | 7 3 | 1 1 | 16 | | 0.696323 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003502 | | 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002601 | | 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002601 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003511 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003511 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003502 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005968 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005566 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005968 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005566 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003698 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.004959 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002601 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002965 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002928 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002823 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.002643 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004925 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006728 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003907 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011854 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004807 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010227 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003203 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003080 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005060 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002674 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003155 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003698 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002928 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003907 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.005166 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010227 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010306 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.004959 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011854 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004807 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | 0.002601 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002965 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002823 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.002643 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004925 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006728 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010981 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003046 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003080 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003203 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003733 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004975 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003733 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005060 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.002674 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003155 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004975 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003397 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003876 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004849 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002779 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005050 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005050 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009095 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003205 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009095 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004342 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003391 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002810 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002642 | | 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.002912 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.004058 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006512 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002935 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002874 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003548 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004402 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.002659 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008906 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002706 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003879 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.007784 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002736 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008906 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002935 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.003144 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002581 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008038 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003762 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003397 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003876 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004849 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009095 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002779 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.005050 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.009095 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003205 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004342 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003391 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002810 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005050 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002642 | | 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.002912 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002874 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.004058 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006512 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008906 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002935 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003879 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.007784 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.002736 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003548 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004402 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.002706 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.002659 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008906 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002935 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008038 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.003144 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002581 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003762 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002928 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002928 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.005166 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003046 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010306 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.002546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5731 % Double Excitation Contribution (+/-): 0.1056 % / 0.3213 % ||T1||/||T2|| : 15.2723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698557 | | 7 3 | 1 1 | 16 | | -0.698557 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003101 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003610 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003610 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003101 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005788 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005805 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005788 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005805 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003780 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012113 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.002892 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003113 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003215 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002857 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.002775 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005158 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006717 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003916 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012050 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004877 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005438 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003286 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012907 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003454 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004780 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002945 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003206 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003780 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003215 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.003916 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009834 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005438 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006018 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012113 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012050 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | 0.004877 | | 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.002915 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.002892 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003113 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.002857 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.002775 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005158 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006717 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012907 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003329 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003454 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003286 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.002915 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003718 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004819 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003718 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004780 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002945 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003206 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004819 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003441 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003941 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004914 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002882 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.004860 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009138 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003316 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003705 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004557 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003533 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002817 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002618 | | 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.002880 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.004073 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006630 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002772 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003014 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.003776 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003424 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004816 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.002827 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003835 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008618 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004877 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003873 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.008733 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003061 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.002986 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.003226 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003946 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003717 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.002796 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003441 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.003941 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004914 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003705 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002882 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004860 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009138 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003316 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.004557 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003533 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.002817 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.002618 | | 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | 0.002880 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.003014 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004877 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.004073 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006630 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.003776 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008618 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002986 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003946 | | 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.002796 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003873 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.008733 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003061 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003424 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004816 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.002827 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002772 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003835 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | -0.003226 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003717 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004569 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.004784 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.002707 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004302 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004712 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004569 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.004784 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.002707 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.009834 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003329 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.006018 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004302 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199573 Printed all double excitations greater than 0.002614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6064 % Double Excitation Contribution (+/-): 0.4532 % / 0.9404 % ||T1||/||T2|| : 8.4118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.978147 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045640 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045640 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.033089 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.033089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023610 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3489671402 9.4958789278 2 0.8778457209 23.8873971889 3 1.0742702073 29.2323793569 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.923515962379682 @@ 6 2 -108.394637381633572 @@ 6 3 -108.198212895222369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6245 % Double Excitation Contribution : 4.3755 % ||T1||/||T2|| : 4.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.970052 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.060500 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.117680 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2357 % Double Excitation Contribution : 2.7643 % ||T1||/||T2|| : 5.9309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.974821 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.046852 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.033942 | | 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.041009 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.054043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197216 Printed all double excitations greater than 0.033253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1785 % Double Excitation Contribution : 10.8215 % ||T1||/||T2|| : 2.8707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.285517 | | 6 1 | 1 1 | 1 | | 0.873936 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.221477 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.132764 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.090452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.188869 Printed all double excitations greater than 0.065792 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2981659695 8.1135087543 2 0.8382632856 22.8103043337 3 1.0423549710 28.3639215997 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.974317133053162 @@ 6 2 -108.434219816944804 @@ 6 3 -108.230128131524268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9065 % Double Excitation Contribution (+/-): 0.3306 % / 0.7628 % ||T1||/||T2|| : 9.5106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.986082 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.021612 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034413 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046078 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3136 % Double Excitation Contribution (+/-): 0.1684 % / 0.5181 % ||T1||/||T2|| : 12.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.956793 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | -0.017844 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.018375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4405 % Double Excitation Contribution (+/-): 0.2340 % / 1.3255 % ||T1||/||T2|| : 7.9450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.209269 | | 6 1 | 1 1 | 1 | | 0.924690 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.057712 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.043217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024976 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3489671402 9.4958789278 2 0.8778457209 23.8873971889 3 1.0742702073 29.2323793569 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.923515962379682 @@ 7 2 -108.394637381633572 @@ 7 3 -108.198212895222369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6245 % Double Excitation Contribution : 4.3755 % ||T1||/||T2|| : 4.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.970052 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.060500 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094802 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.117680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2357 % Double Excitation Contribution : 2.7643 % ||T1||/||T2|| : 5.9309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.974821 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.041009 | | 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.046852 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.033942 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.054043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197216 Printed all double excitations greater than 0.033253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1785 % Double Excitation Contribution : 10.8215 % ||T1||/||T2|| : 2.8707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.285517 | | 7 1 | 1 1 | 1 | | 0.873936 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.132764 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.221477 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.188869 Printed all double excitations greater than 0.065792 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2981659695 8.1135087543 2 0.8382632856 22.8103043337 3 1.0423549710 28.3639215997 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.974317133053162 @@ 7 2 -108.434219816944804 @@ 7 3 -108.230128131524268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9065 % Double Excitation Contribution (+/-): 0.3306 % / 0.7628 % ||T1||/||T2|| : 9.5106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.986082 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.021612 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034327 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046078 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3136 % Double Excitation Contribution (+/-): 0.1684 % / 0.5181 % ||T1||/||T2|| : 12.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.956793 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | -0.017844 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.018375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4405 % Double Excitation Contribution (+/-): 0.2340 % / 1.3255 % ||T1||/||T2|| : 7.9450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.209269 | | 7 1 | 1 1 | 1 | | 0.924690 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.057712 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.043217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024976 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3804511157 10.3526014831 2 0.4015547754 10.9268612736 3 1.2335899728 33.5676907075 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.892031986826566 @@ 8 2 -108.870928327192956 @@ 8 3 -108.038893129746342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5138 % Double Excitation Contribution : 1.4862 % ||T1||/||T2|| : 8.1415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.696599 | | 7 2 | 1 1 | 3 | | -0.696595 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006157 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006157 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.005061 | | 5 4 1 1 | 6 1 2 1 | 12 1 | 12 | 0.005061 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007191 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007191 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011480 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.011713 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011480 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.011713 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009628 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.018152 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.016891 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015839 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020875 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009497 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.013302 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006759 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012672 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007455 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007455 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.013302 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006759 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009629 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015841 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020874 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.018150 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.016892 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009496 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012671 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009665 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007484 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009665 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007484 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.006999 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008065 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010159 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.019092 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005576 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010490 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019092 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.009544 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.005813 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.010489 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005395 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007582 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005961 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005584 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009742 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.009742 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.007582 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.018310 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.018310 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005961 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007650 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005584 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.006999 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008064 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010159 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005576 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010489 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.010490 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019092 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.019092 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.009548 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.005813 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005395 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.007582 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005961 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005584 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.009742 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009742 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007582 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.018310 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005961 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005584 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.018311 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007650 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.008115 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.005977 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016912 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009496 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.005672 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013665 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009812 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.005917 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006549 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009628 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.006835 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.010881 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006289 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.016282 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006898 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.005311 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009629 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.008114 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009497 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006899 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.006833 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006289 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.010882 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.005975 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.005672 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013664 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.005917 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006550 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016911 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.016281 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.005311 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.004876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1162 % Double Excitation Contribution : 1.8838 % ||T1||/||T2|| : 7.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.696244 | | 7 2 | 1 1 | 3 | | 0.696231 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.034717 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.031673 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.034716 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.031676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198107 Printed all double excitations greater than 0.027450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3876 % Double Excitation Contribution : 5.6124 % ||T1||/||T2|| : 4.1009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.683031 | | 7 2 | 2 1 | 4 | | 0.682900 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.068144 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.081238 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.081227 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.068154 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.049804 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.059027 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.059033 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.049810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194307 Printed all double excitations greater than 0.047381 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3395467889 9.2395381303 2 0.3771133001 10.2617749010 3 1.2197801812 33.1919071610 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.932936313638010 @@ 8 2 -108.895369802401206 @@ 8 3 -108.052702921397241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5731 % Double Excitation Contribution (+/-): 0.1056 % / 0.3213 % ||T1||/||T2|| : 15.2726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698564 | | 7 2 | 1 1 | 3 | | 0.698549 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003101 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003102 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003609 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003610 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005787 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005806 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005788 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005805 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003217 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.008053 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007740 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009436 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009250 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004731 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003139 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006491 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003602 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003329 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003602 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004731 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003139 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003216 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009834 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009434 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.006018 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009250 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.008055 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007740 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006490 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004819 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003718 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004819 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003718 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003441 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003941 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004914 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009139 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002881 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003705 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003316 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004554 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003533 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002817 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.004860 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002619 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.002881 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004072 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006630 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002986 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003947 | | 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.002796 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003014 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004877 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.003776 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003424 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004815 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.002827 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004302 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003873 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.008733 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003060 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008618 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002772 | | 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.003226 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003717 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003834 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003441 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003941 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004913 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002881 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.004860 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003705 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003316 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009138 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004557 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003532 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002816 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002619 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.002881 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003014 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004073 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006630 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.003776 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002772 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003834 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004877 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003872 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.008733 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003060 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003423 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004814 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.002827 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008618 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002986 | | 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.002796 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003947 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004302 | | 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.003226 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003717 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003916 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.002891 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008333 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003779 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.002706 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004712 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.002857 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.002775 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005157 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006716 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.004780 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.002945 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003206 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004569 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.004784 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004557 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003847 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003112 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006256 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003388 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003779 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.002651 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004570 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.004785 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003915 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.002706 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004712 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009833 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.006018 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003388 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004555 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003113 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003847 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.002891 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.002857 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.002775 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005157 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006716 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.002945 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003207 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008334 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003329 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006256 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.002651 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.004780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199573 Printed all double excitations greater than 0.002613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4162 % Double Excitation Contribution (+/-): 0.1308 % / 0.4529 % ||T1||/||T2|| : 13.0499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.699696 | | 7 2 | 1 1 | 3 | | 0.699727 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.016997 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.015793 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.016998 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.015793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6418 % Double Excitation Contribution (+/-): 0.2166 % / 1.1415 % ||T1||/||T2|| : 8.5223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.695691 | | 7 2 | 2 1 | 4 | | 0.695700 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.028785 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.035320 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.035319 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.028786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023308 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.2724831025498560 Iter. 1: Coupled cluster CCSD energy : -109.2569966555122818 Iter. 2: Coupled cluster CCSD energy : -109.2654998597455034 Iter. 3: Coupled cluster CCSD energy : -109.2675884700417726 Iter. 4: Coupled cluster CCSD energy : -109.2682275442520847 Iter. 5: Coupled cluster CCSD energy : -109.2683144305032386 Iter. 6: Coupled cluster CCSD energy : -109.2683225360173367 Iter. 7: Coupled cluster CCSD energy : -109.2683249881567917 Iter. 8: Coupled cluster CCSD energy : -109.2683248642850060 Iter. 9: Coupled cluster CCSD energy : -109.2683248418019417 Iter. 10: Coupled cluster CCSD energy : -109.2683248190899690 Iter. 11: Coupled cluster CCSD energy : -109.2683248221221959 CCSD energy converged to within 0.10D-07 is -109.268324822122 Final 2-norm of the CC vector function: 1.27961118D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9523427046 Total RSTAR energy: -109.2724831025 Total CCSD energy: -109.2683248221 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7245563861 19.7161822040 2 0.8106582034 22.0591318366 3 0.9032643136 24.5790722819 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.543768436021736 @@ 1 2 -108.457666618687369 @@ 1 3 -108.365060508473078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0572 % Double Excitation Contribution : 98.9428 % ||T1||/||T2|| : 0.1034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.022504 | | 2 2 | 1 1 | 11 | | 0.056431 | | 2 2 | 2 1 | 12 | | -0.022040 | | 3 3 | 1 1 | 13 | | 0.056429 | | 3 3 | 2 1 | 14 | | -0.022039 | | 5 5 | 1 1 | 15 | | -0.050037 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376755 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376751 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.777336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.020564 Printed all double excitations greater than 0.198940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1298 % Double Excitation Contribution : 95.8702 % ||T1||/||T2|| : 0.2075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.089703 | | 5 5 | 1 1 | 15 | | -0.175434 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.262622 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.262617 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.613722 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.613713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.040644 Printed all double excitations greater than 0.195827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7614 % Double Excitation Contribution : 92.2386 % ||T1||/||T2|| : 0.2901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.102896 | | 3 3 | 1 1 | 13 | | 0.103012 | | 5 5 | 1 1 | 15 | | -0.224997 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.267617 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.249973 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.267849 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.529908 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.274437 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.529968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.055719 Printed all double excitations greater than 0.192082 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8757214881 23.8295938734 2 0.9158521503 24.9216047420 3 0.9699388977 26.3933800049 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.392603334031094 @@ 1 2 -108.352472671798395 @@ 1 3 -108.298385924444204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8896 % Double Excitation Contribution (+/-): 0.2953 % / 1.8151 % ||T1||/||T2|| : 6.8105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.258566 | | 1 1 | 2 2 | 7 | | 0.333637 | | 5 5 | 1 1 | 15 | | 0.869458 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.050962 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.050962 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.035222 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.052253 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.052253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.029055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.4471 % Double Excitation Contribution (+/-): 52.4703 % / 2.0827 % ||T1||/||T2|| : 0.9127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.171440 | | 2 2 | 1 1 | 11 | | -0.424148 | | 3 3 | 1 1 | 13 | | -0.424091 | | 5 5 | 1 1 | 15 | | 0.222991 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.706724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.134829 Printed all double excitations greater than 0.147720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8433 % Double Excitation Contribution (+/-): 0.9091 % / 1.2476 % ||T1||/||T2|| : 6.7355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.774535 | | 1 1 | 2 2 | 7 | | 0.504714 | | 2 2 | 1 1 | 11 | | 0.222324 | | 3 3 | 1 1 | 13 | | 0.222336 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.077242 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.043041 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.043041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197832 Printed all double excitations greater than 0.029371 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5106235155 13.8947726679 2 0.8054682139 21.9179050364 3 0.8674400216 23.6042437072 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.757701306585020 @@ 2 2 -108.462856608258718 @@ 2 3 -108.400884800508194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5529 % Double Excitation Contribution : 16.4471 % ||T1||/||T2|| : 2.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.906105 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.293471 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.153599 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.137601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.182814 Printed all double excitations greater than 0.081110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7314 % Double Excitation Contribution : 90.2686 % ||T1||/||T2|| : 0.3283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.090944 | | 6 5 | 1 1 | 11 | | 0.294017 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.577954 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.199721 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.679594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.062390 Printed all double excitations greater than 0.190020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1087 % Double Excitation Contribution : 97.8913 % ||T1||/||T2|| : 0.1468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.055257 | | 2 1 | 1 2 | 3 | | -0.089685 | | 6 5 | 1 1 | 11 | | 0.093324 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.444175 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.208175 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.816879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.029043 Printed all double excitations greater than 0.197880 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4211030519 11.4587969363 2 0.7224483397 19.6588193446 3 0.7936625623 21.5966569153 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.847221770255501 @@ 2 2 -108.545876482378290 @@ 2 3 -108.474662259842390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8895 % Double Excitation Contribution (+/-): 0.2311 % / 1.8794 % ||T1||/||T2|| : 6.8104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.979909 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030324 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045220 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.035011 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.084216 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.043964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.029055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4538 % Double Excitation Contribution (+/-): 16.9137 % / 80.6325 % ||T1||/||T2|| : 0.1586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.033767 | | 2 1 | 1 2 | 3 | | 0.130507 | | 2 1 | 2 2 | 4 | | -0.041433 | | 4 3 | 1 1 | 10 | | 0.033767 | | 6 5 | 1 1 | 11 | | 0.049435 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.582664 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.399523 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.642681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.031329 Printed all double excitations greater than 0.197531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7265 % Double Excitation Contribution (+/-): 38.3400 % / 57.9335 % ||T1||/||T2|| : 0.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.187248 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.602206 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.567425 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.468382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.038608 Printed all double excitations greater than 0.196238 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5106235155 13.8947726679 2 0.8054682139 21.9179050364 3 0.8674400216 23.6042437072 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.757701306585020 @@ 3 2 -108.462856608258718 @@ 3 3 -108.400884800508194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5529 % Double Excitation Contribution : 16.4471 % ||T1||/||T2|| : 2.2539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.906105 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.153599 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.293471 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.137601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.182814 Printed all double excitations greater than 0.081110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7314 % Double Excitation Contribution : 90.2686 % ||T1||/||T2|| : 0.3283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.090944 | | 7 5 | 1 1 | 11 | | 0.294017 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.577954 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.679594 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.199721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.062390 Printed all double excitations greater than 0.190020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1087 % Double Excitation Contribution : 97.8913 % ||T1||/||T2|| : 0.1468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.055257 | | 3 1 | 1 2 | 3 | | -0.089685 | | 7 5 | 1 1 | 11 | | 0.093324 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.208175 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.444175 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.816879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.029043 Printed all double excitations greater than 0.197880 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4211030519 11.4587969363 2 0.7224483397 19.6588193446 3 0.7936625623 21.5966569153 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.847221770255501 @@ 3 2 -108.545876482378290 @@ 3 3 -108.474662259842390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8895 % Double Excitation Contribution (+/-): 0.2311 % / 1.8794 % ||T1||/||T2|| : 6.8104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.979909 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030324 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.084216 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.045220 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.035011 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.043964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.029055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4538 % Double Excitation Contribution (+/-): 16.9137 % / 80.6325 % ||T1||/||T2|| : 0.1586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.033767 | | 3 1 | 1 2 | 3 | | 0.130507 | | 3 1 | 2 2 | 4 | | -0.041433 | | 4 2 | 1 1 | 5 | | 0.033767 | | 7 5 | 1 1 | 11 | | 0.049435 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.582664 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.399523 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.642681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.031329 Printed all double excitations greater than 0.197531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7265 % Double Excitation Contribution (+/-): 38.3400 % / 57.9335 % ||T1||/||T2|| : 0.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.187248 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.567425 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.602206 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.468382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.038608 Printed all double excitations greater than 0.196238 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7908642028 21.5205096815 2 0.7958770065 21.6569150076 3 0.8783979384 23.9024237923 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.477460619276357 @@ 4 2 -108.472447815626182 @@ 4 3 -108.389926883674889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2634 % Double Excitation Contribution : 99.7366 % ||T1||/||T2|| : 0.0514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.045217 | | 8 5 | 1 1 | 7 | | -0.022513 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.380441 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.903983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.010265 Printed all double excitations greater than 0.199736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.489821 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.489822 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.489821 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.489822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1865 % Double Excitation Contribution : 98.8135 % ||T1||/||T2|| : 0.1096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.074337 | | 3 2 | 1 1 | 3 | | 0.074337 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.356714 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.588839 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.588840 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.356715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.021785 Printed all double excitations greater than 0.198810 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7254162107 19.7395792213 2 0.7619666069 20.7341660968 3 0.7839017788 21.3310524865 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.542908611427976 @@ 4 2 -108.506358215174970 @@ 4 3 -108.484423043295308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3957 % Double Excitation Contribution (+/-): 0.0574 % / 99.5469 % ||T1||/||T2|| : 0.0630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.042930 | | 3 2 | 1 1 | 3 | | 0.042930 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.473284 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.499685 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.499685 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.473284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.012580 Printed all double excitations greater than 0.199604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0016 % Double Excitation Contribution (+/-): 0.5863 % / 99.4121 % ||T1||/||T2|| : 0.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.002660 | | 2 3 | 2 1 | 6 | | -0.000899 | | 3 2 | 1 1 | 3 | | 0.002660 | | 3 2 | 2 1 | 4 | | 0.000899 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.369622 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.902365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.000794 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5234 % Double Excitation Contribution (+/-): 0.1573 % / 98.3193 % ||T1||/||T2|| : 0.1244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.083594 | | 2 3 | 2 1 | 6 | | -0.025080 | | 3 2 | 1 1 | 3 | | -0.083594 | | 3 2 | 2 1 | 4 | | 0.025080 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.452566 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.512327 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.512327 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.452566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.024685 Printed all double excitations greater than 0.198471 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3882506435 10.5648374293 2 0.6133791780 16.6908964784 3 0.8142620089 22.1571963723 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.880074178648556 @@ 5 2 -108.654945644141705 @@ 5 3 -108.454062813202299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7154 % Double Excitation Contribution : 3.2846 % ||T1||/||T2|| : 5.4263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.690827 | | 7 3 | 1 1 | 16 | | 0.690827 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039056 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.039650 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.039650 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039056 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.062003 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.045658 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.062003 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.045658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0839 % Double Excitation Contribution : 2.9161 % ||T1||/||T2|| : 5.7700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 8 | | 0.214303 | | 6 2 | 1 1 | 13 | | 0.659503 | | 7 3 | 1 1 | 16 | | 0.659503 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.047149 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.049879 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.047149 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197062 Printed all double excitations greater than 0.034153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7506 % Double Excitation Contribution : 6.2494 % ||T1||/||T2|| : 3.8732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.952694 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.078433 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.061834 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.089941 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.089941 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.061845 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.051884 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.061845 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.051884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193650 Printed all double excitations greater than 0.049997 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2763920608 7.5210105583 2 0.3276420972 8.9155949901 3 0.7533054601 20.4984843020 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.991932761346632 @@ 5 2 -108.940682724929331 @@ 5 3 -108.515019362029335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5110 % Double Excitation Contribution (+/-): 0.1319 % / 0.3570 % ||T1||/||T2|| : 14.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.695782 | | 7 3 | 1 1 | 16 | | 0.695782 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004044 | | 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002848 | | 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002848 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003781 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003781 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004044 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006169 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005668 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006169 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005668 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003538 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003288 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002901 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002886 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005645 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008043 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003863 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002859 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.009080 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.007075 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005885 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003524 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003561 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003538 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002886 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003863 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002859 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.005377 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007075 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010366 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.009080 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003288 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002901 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005645 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008043 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010903 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004017 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005549 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004017 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005885 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003524 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003561 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005549 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003788 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004510 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005735 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003093 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.002952 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006856 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003258 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.006856 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.010903 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003829 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010903 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005345 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002916 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003392 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003957 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002938 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.002923 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004290 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003359 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003561 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006321 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003292 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002934 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004002 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005361 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004028 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011057 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003026 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012700 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003287 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004084 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011057 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003292 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002869 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.007995 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004979 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003788 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004510 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005735 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010903 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003093 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004290 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006856 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003258 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.002952 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.010903 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003829 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005345 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.002916 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003392 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003957 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.006856 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.002923 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.002938 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003359 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002934 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003561 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006321 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011057 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003292 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012700 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003287 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004084 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004002 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005361 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003026 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004028 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011057 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003292 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007995 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002869 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004979 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002886 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002886 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.005377 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010366 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.002797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4719 % Double Excitation Contribution (+/-): 0.0831 % / 0.4450 % ||T1||/||T2|| : 13.7242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697944 | | 7 3 | 1 1 | 16 | | -0.697944 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003728 | | 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002926 | | 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | -0.002926 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.004115 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.004115 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003728 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006027 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005744 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.006027 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005744 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004104 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.013829 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003078 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003903 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003291 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003174 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005447 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008020 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004402 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008722 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008568 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014283 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003447 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005553 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003741 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003679 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004104 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003174 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.004402 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.005465 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008568 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.003680 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.013829 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.008722 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003078 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003903 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003291 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005447 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008020 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014283 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003447 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003901 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005424 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003901 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005553 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003741 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003679 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005424 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003895 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004588 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005703 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003064 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003077 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006708 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003276 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011120 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003893 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003714 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005228 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003081 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003719 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004011 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002917 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004439 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003284 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003193 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006179 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003156 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002986 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004488 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003646 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005632 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004165 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003817 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010857 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005912 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013286 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003293 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004156 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003492 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004159 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004902 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.002958 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003895 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004588 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005703 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003714 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003064 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004439 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006708 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003276 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003077 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011120 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003893 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005228 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003081 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003719 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004011 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002917 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003284 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.002986 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005912 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003193 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006179 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004488 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010857 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003492 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004159 | | 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.002958 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.013286 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003293 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004156 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003646 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005632 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004165 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003156 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003817 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004902 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004766 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006385 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003052 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.003850 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004276 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004290 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006847 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003395 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004766 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006385 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003052 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.003850 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.005465 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004276 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.003680 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004290 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006847 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.002907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0330 % Double Excitation Contribution (+/-): 0.2647 % / 2.7022 % ||T1||/||T2|| : 5.7188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.965910 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044620 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044620 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.084024 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.084024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034450 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3469718234 9.4415835965 2 0.8549590905 23.2646202962 3 0.9099880879 24.7620354864 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.921352998723762 @@ 6 2 -108.413365731592094 @@ 6 3 -108.358336734220742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1705 % Double Excitation Contribution : 5.8295 % ||T1||/||T2|| : 4.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.962521 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055352 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.152939 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094654 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194083 Printed all double excitations greater than 0.048289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2551 % Double Excitation Contribution : 11.7449 % ||T1||/||T2|| : 2.7412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.902096 | | 6 1 | 1 1 | 1 | | 0.215572 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.229893 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.071977 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.105324 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.098947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.187888 Printed all double excitations greater than 0.068542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.3342 % Double Excitation Contribution : 56.6658 % ||T1||/||T2|| : 0.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.342539 | | 6 1 | 1 1 | 1 | | 0.535559 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.524250 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.179750 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.449683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.131657 Printed all double excitations greater than 0.150553 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2946326964 8.0173635017 2 0.8196807536 22.3046479160 3 0.8610738844 23.4310123017 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.973692125755335 @@ 6 2 -108.448644068511186 @@ 6 3 -108.407250937718970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7798 % Double Excitation Contribution (+/-): 0.2307 % / 0.9895 % ||T1||/||T2|| : 8.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.984802 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033350 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.054957 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029714 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6605 % Double Excitation Contribution (+/-): 0.2410 % / 2.0984 % ||T1||/||T2|| : 6.4610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.948781 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.088672 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.065978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.197647 Printed all double excitations greater than 0.030591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9327 % Double Excitation Contribution (+/-): 10.9015 % / 62.1658 % ||T1||/||T2|| : 0.6071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.119210 | | 5 2 | 1 1 | 7 | | -0.132081 | | 6 1 | 1 1 | 1 | | 0.472280 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.446880 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.319504 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.606436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.103793 Printed all double excitations greater than 0.170959 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3469718234 9.4415835965 2 0.8549590905 23.2646202962 3 0.9099880879 24.7620354864 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.921352998723762 @@ 7 2 -108.413365731592094 @@ 7 3 -108.358336734220742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1705 % Double Excitation Contribution : 5.8295 % ||T1||/||T2|| : 4.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.962521 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055352 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094654 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.152939 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194083 Printed all double excitations greater than 0.048289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2551 % Double Excitation Contribution : 11.7449 % ||T1||/||T2|| : 2.7412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.902096 | | 7 1 | 1 1 | 1 | | 0.215572 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.229893 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.071977 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.098947 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.105324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.187888 Printed all double excitations greater than 0.068542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.3342 % Double Excitation Contribution : 56.6658 % ||T1||/||T2|| : 0.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.342539 | | 7 1 | 1 1 | 1 | | 0.535559 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.179750 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.524250 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.449683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.131657 Printed all double excitations greater than 0.150553 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2946326964 8.0173635017 2 0.8196807536 22.3046479160 3 0.8610738844 23.4310123017 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.973692125755335 @@ 7 2 -108.448644068511186 @@ 7 3 -108.407250937718970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7798 % Double Excitation Contribution (+/-): 0.2307 % / 0.9895 % ||T1||/||T2|| : 8.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.984802 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029714 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.054957 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033350 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6605 % Double Excitation Contribution (+/-): 0.2410 % / 2.0984 % ||T1||/||T2|| : 6.4610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.948781 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.088672 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.065978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.197647 Printed all double excitations greater than 0.030591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9327 % Double Excitation Contribution (+/-): 10.9015 % / 62.1658 % ||T1||/||T2|| : 0.6071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.119210 | | 5 3 | 1 1 | 8 | | -0.132081 | | 7 1 | 1 1 | 1 | | 0.472280 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.319504 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.446880 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.606436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.103793 Printed all double excitations greater than 0.170959 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3719685984 10.1217804449 2 0.3882500523 10.5648213439 3 1.0328647211 28.1056787631 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.896356223728873 @@ 8 2 -108.880074769777707 @@ 8 3 -108.235460101011611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9463 % Double Excitation Contribution : 2.0537 % ||T1||/||T2|| : 6.9060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694296 | | 7 2 | 1 1 | 3 | | -0.694295 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006841 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006840 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007683 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007682 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011467 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.011073 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011467 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.011073 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012366 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.007786 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.020826 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015932 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.017160 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021655 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013826 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015817 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005994 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014406 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006844 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006844 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015817 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005994 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012366 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.007786 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.017160 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021655 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.020826 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015932 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013826 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014406 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.010403 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007525 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.010403 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007525 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007629 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009426 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011111 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021666 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006845 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013535 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021666 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.009992 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006213 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008058 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013535 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006892 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009141 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006656 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005799 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011887 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011887 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009141 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022299 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022299 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006656 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010350 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005799 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007629 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009426 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011111 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006845 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013535 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013535 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021666 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021666 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.009992 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006213 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008058 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006892 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009141 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006656 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005799 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011887 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011887 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009141 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022299 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006656 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005799 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022299 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010350 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.009330 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.006651 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007266 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020568 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007786 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013826 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015801 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011126 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007011 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007361 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012366 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.018378 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.005879 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006540 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019158 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.012655 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012366 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.009330 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007786 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013826 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.005879 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.012655 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006540 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.018378 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.006651 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007266 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015802 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007011 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007361 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020568 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019158 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.005732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7152 % Double Excitation Contribution : 3.2848 % ||T1||/||T2|| : 5.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.690833 | | 7 2 | 1 1 | 3 | | 0.690823 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.062017 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.045657 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.062016 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.045657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.010917 | | 7 2 | 1 1 | 3 | | -0.010916 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.684260 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.684256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.003098 Printed all double excitations greater than 0.199976 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3276416171 8.9155819265 2 0.3617834304 9.8446279263 3 0.8522901400 23.1919944585 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.940683205006934 @@ 8 2 -108.906541391688251 @@ 8 3 -108.416034682100417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4719 % Double Excitation Contribution (+/-): 0.0831 % / 0.4450 % ||T1||/||T2|| : 13.7242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697944 | | 7 2 | 1 1 | 3 | | 0.697942 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003728 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003728 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.002926 | | 5 4 1 1 | 6 1 2 1 | 12 1 | (-) 12 | 0.002926 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004115 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004115 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006026 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005744 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006026 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005745 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003173 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006808 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006920 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010483 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008774 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004440 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007597 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003282 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003282 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004440 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003173 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005465 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010482 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003680 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008774 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006808 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006920 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007597 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005424 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003902 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005423 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003902 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003895 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004588 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005703 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011121 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003064 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004440 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003276 | | 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003078 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003713 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003892 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005223 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003080 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003719 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004013 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006708 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002918 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003284 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.003192 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006179 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003492 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004159 | | 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.002958 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.002987 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005913 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004489 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003648 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.005630 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004165 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004290 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013283 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003293 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004155 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010857 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003157 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004901 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003817 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003895 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004588 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005703 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003064 | | 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003078 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003276 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006708 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003713 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003892 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011121 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005223 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003080 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003719 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004013 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002917 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004440 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003284 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.002987 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.003192 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006179 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004489 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003156 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003817 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005913 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013282 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003293 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004155 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003648 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.005630 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004165 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010857 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003492 | | 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.002958 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004159 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004290 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004901 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.004397 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003068 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003902 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010081 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004103 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003053 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.003852 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006847 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005447 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008022 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005556 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003741 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003680 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004766 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006386 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006304 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003292 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006448 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005664 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004103 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004766 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006386 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.004398 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003053 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.003852 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006847 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005466 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003680 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005664 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003292 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006303 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003069 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003902 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005447 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008022 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003741 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003680 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010081 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006448 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.002907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0825 % Double Excitation Contribution (+/-): 0.1049 % / 0.8126 % ||T1||/||T2|| : 10.3920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.698149 | | 7 2 | 1 1 | 3 | | 0.698150 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.031264 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.023093 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.031264 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.023093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4457 % Double Excitation Contribution (+/-): 0.3536 % / 98.2007 % ||T1||/||T2|| : 0.1211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | -0.067077 | | 8 1 | 1 2 | 2 | | 0.099574 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.690036 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.690037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.024047 Printed all double excitations greater than 0.198549 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.2683248221221959 Iter. 1: Coupled cluster CC3 energy : -109.2824197697003115 Iter. 2: Coupled cluster CC3 energy : -109.2810569176523927 Iter. 3: Coupled cluster CC3 energy : -109.2815277338653885 Iter. 4: Coupled cluster CC3 energy : -109.2815567972615867 Iter. 5: Coupled cluster CC3 energy : -109.2815623756114860 Iter. 6: Coupled cluster CC3 energy : -109.2815666362063070 Iter. 7: Coupled cluster CC3 energy : -109.2815679383857344 Iter. 8: Coupled cluster CC3 energy : -109.2815682442782190 Iter. 9: Coupled cluster CC3 energy : -109.2815682604158809 Iter. 10: Coupled cluster CC3 energy : -109.2815682651271203 CC3 energy converged to within 0.10D-07 is -109.281568265127 Final 2-norm of the CC vector function: 1.33607870D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9523427046 Total RSTAR energy: -109.2683248221 Total CC3 energy: -109.2815682651 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.903264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6509969684 17.7145286256 2 0.7228000246 19.6683891773 3 0.8246159389 22.4389411387 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.630571296767272 @@ 1 2 -108.558768240491361 @@ 1 3 -108.456952326240440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6456 % Double Excitation Contribution : 99.3544 % ||T1||/||T2|| : 0.0806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.022609 | | 2 2 | 1 1 | 11 | | 0.045836 | | 2 2 | 2 1 | 12 | | -0.019423 | | 3 3 | 1 1 | 13 | | 0.045835 | | 3 3 | 2 1 | 14 | | -0.019423 | | 5 5 | 1 1 | 15 | | -0.030721 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.371717 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.371715 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.785580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.016070 Printed all double excitations greater than 0.199353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2527 % Double Excitation Contribution : 98.7473 % ||T1||/||T2|| : 0.1126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.059838 | | 5 5 | 1 1 | 15 | | -0.089157 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.220990 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.220986 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.636740 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.636730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.022385 Printed all double excitations greater than 0.198743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7001 % Double Excitation Contribution : 98.2999 % ||T1||/||T2|| : 0.1315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.049527 | | 3 3 | 1 1 | 13 | | 0.049609 | | 5 5 | 1 1 | 15 | | -0.104470 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.267245 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.289185 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.267520 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.541468 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.259034 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.541516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.026078 Printed all double excitations greater than 0.198293 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.824616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.652865 17.765369 2 0.697348 18.975809 3 0.725401 19.739160 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.725401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655100 17.826171 2 0.700628 19.065064 3 0.728449 19.822103 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.728449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655037 17.824458 2 0.700531 19.062417 3 0.728359 19.819654 Converged root to diff. 0.000090 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.553209346009595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6607 % Double Excitation Contribution : 99.3393 % ||T1||/||T2|| : 0.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.022495 | | 2 2 | 1 1 | 11 | | 0.046293 | | 2 2 | 2 1 | 12 | | -0.019549 | | 3 3 | 1 1 | 13 | | 0.046292 | | 3 3 | 2 1 | 14 | | -0.019549 | | 5 5 | 1 1 | 15 | | -0.031638 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.371681 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.371679 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.785464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.016257 Printed all double excitations greater than 0.199338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3616 % Double Excitation Contribution : 99.6384 % ||T1||/||T2|| : 0.0602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.053944 | | 5 5 | 4 1 | 18 | | 0.024242 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.224976 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.224976 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.642398 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.642399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.012027 Printed all double excitations greater than 0.199638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3670 % Double Excitation Contribution : 98.6330 % ||T1||/||T2|| : 0.1177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.061964 | | 5 5 | 1 1 | 15 | | -0.093618 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.226303 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.226302 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.635438 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.635438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.023384 Printed all double excitations greater than 0.198628 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= 0.700531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655641 17.840894 2 0.701411 19.086371 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= 0.701411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655623 17.840411 2 0.701384 19.085631 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.580184213069273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6632 % Double Excitation Contribution : 99.3368 % ||T1||/||T2|| : 0.0817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.022525 | | 2 2 | 1 1 | 11 | | 0.046371 | | 2 2 | 2 1 | 12 | | -0.019568 | | 3 3 | 1 1 | 13 | | 0.046371 | | 3 3 | 2 1 | 14 | | -0.019568 | | 5 5 | 1 1 | 15 | | -0.031739 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.371692 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.371691 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.785415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.016287 Printed all double excitations greater than 0.199336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3629 % Double Excitation Contribution : 99.6371 % ||T1||/||T2|| : 0.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.054012 | | 5 5 | 4 1 | 18 | | 0.024327 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.225651 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.225651 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.642189 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.642190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.012048 Printed all double excitations greater than 0.199637 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656591 17.866760 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656572 17.866242 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.624995920367596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6671 % Double Excitation Contribution : 99.3329 % ||T1||/||T2|| : 0.0819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.022479 | | 2 2 | 1 1 | 11 | | 0.046479 | | 2 2 | 2 1 | 12 | | -0.019596 | | 3 3 | 1 1 | 13 | | 0.046479 | | 3 3 | 2 1 | 14 | | -0.019596 | | 5 5 | 1 1 | 15 | | -0.032007 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.371660 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.371660 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.785409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.016335 Printed all double excitations greater than 0.199332 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.969939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6536042032 17.7854750938 2 0.8301475515 22.5894639754 3 0.8723734413 23.7384888845 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.627964061954856 @@ 1 2 -108.451420713606140 @@ 1 3 -108.409194823874813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2574 % Double Excitation Contribution (+/-): 0.0565 % / 99.6861 % ||T1||/||T2|| : 0.0508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.034234 | | 2 2 | 2 1 | 12 | | -0.010481 | | 3 3 | 1 1 | 13 | | -0.034236 | | 3 3 | 2 1 | 14 | | 0.010480 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.975416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.010147 Printed all double excitations greater than 0.199742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9642 % Double Excitation Contribution (+/-): 84.6331 % / 3.4028 % ||T1||/||T2|| : 0.3686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.209940 | | 3 3 | 1 1 | 13 | | -0.209927 | | 5 5 | 1 1 | 15 | | -0.132894 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.901489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.069179 Printed all double excitations greater than 0.187655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8599 % Double Excitation Contribution (+/-): 0.4754 % / 2.6647 % ||T1||/||T2|| : 5.5539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.265397 | | 1 1 | 2 2 | 7 | | 0.331538 | | 5 5 | 1 1 | 15 | | 0.870409 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.060847 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.060847 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.048834 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.072107 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.072108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035441 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.872373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655890 17.847672 2 0.833054 22.668562 3 0.872589 23.744361 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.872589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655885 17.847538 2 0.833049 22.668422 3 0.872589 23.744363 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.408978939780482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2605 % Double Excitation Contribution (+/-): 0.0565 % / 99.6830 % ||T1||/||T2|| : 0.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.034458 | | 2 2 | 2 1 | 12 | | -0.010477 | | 3 3 | 1 1 | 13 | | -0.034458 | | 3 3 | 2 1 | 14 | | 0.010477 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.975319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.010208 Printed all double excitations greater than 0.199739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9188 % Double Excitation Contribution (+/-): 83.7011 % / 3.3801 % ||T1||/||T2|| : 0.3852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.217528 | | 3 3 | 1 1 | 13 | | -0.217514 | | 5 5 | 1 1 | 15 | | -0.141322 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.896460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.071885 Printed all double excitations greater than 0.186635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8731 % Double Excitation Contribution (+/-): 0.5029 % / 2.6241 % ||T1||/||T2|| : 5.5660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.265290 | | 1 1 | 2 2 | 7 | | 0.331396 | | 5 5 | 1 1 | 15 | | 0.870832 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.060185 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.060185 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.051420 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.071357 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.071357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.035366 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= 0.833049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656774 17.871729 2 0.834167 22.698829 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= 0.834167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656749 17.871054 2 0.834140 22.698107 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.447428141088253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2625 % Double Excitation Contribution (+/-): 0.0565 % / 99.6810 % ||T1||/||T2|| : 0.0513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.034602 | | 2 2 | 2 1 | 12 | | -0.010482 | | 3 3 | 1 1 | 13 | | -0.034602 | | 3 3 | 2 1 | 14 | | 0.010482 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.975278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.010247 Printed all double excitations greater than 0.199737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3021 % Double Excitation Contribution (+/-): 83.3276 % / 3.3703 % ||T1||/||T2|| : 0.3917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.220421 | | 3 3 | 1 1 | 13 | | -0.220409 | | 5 5 | 1 1 | 15 | | -0.144721 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.894432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.072944 Printed all double excitations greater than 0.186223 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660491 17.972866 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.660491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660416 17.970827 Converged root to diff. 0.000075 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.621152515644638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2687 % Double Excitation Contribution (+/-): 0.0564 % / 99.6749 % ||T1||/||T2|| : 0.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.035039 | | 2 2 | 2 1 | 12 | | -0.010491 | | 3 3 | 1 1 | 13 | | -0.035039 | | 3 3 | 2 1 | 14 | | 0.010491 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.975122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.010367 Printed all double excitations greater than 0.199731 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.867440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4994128523 13.5897150034 2 0.7139206545 19.4267692239 3 0.7777736409 21.1642973717 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.782155412823442 @@ 2 2 -108.567647610669354 @@ 2 3 -108.503794624197880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8208 % Double Excitation Contribution : 26.1792 % ||T1||/||T2|| : 1.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.851098 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.380446 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.195956 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.196173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.171838 Printed all double excitations greater than 0.102331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8666 % Double Excitation Contribution : 84.1334 % ||T1||/||T2|| : 0.4343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.390169 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.494921 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.244617 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.695689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.079666 Printed all double excitations greater than 0.183449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5405 % Double Excitation Contribution : 98.4595 % ||T1||/||T2|| : 0.1251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.029472 | | 2 1 | 1 2 | 3 | | -0.050935 | | 6 5 | 1 1 | 11 | | 0.105482 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.450002 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.229990 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.820254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.024823 Printed all double excitations greater than 0.198454 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.777774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499923 13.603600 2 0.716735 19.503345 3 0.780528 21.239238 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.780528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499908 13.603180 2 0.716664 19.501424 3 0.780446 21.237017 Converged root to diff. 0.000082 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.501122227230127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2503 % Double Excitation Contribution : 25.7497 % ||T1||/||T2|| : 1.6981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.853609 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.377010 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.194183 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.194016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.172337 Printed all double excitations greater than 0.101488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5330 % Double Excitation Contribution : 84.4670 % ||T1||/||T2|| : 0.4288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.385813 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.498825 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.243584 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.695330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.078824 Printed all double excitations greater than 0.183812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5508 % Double Excitation Contribution : 98.4492 % ||T1||/||T2|| : 0.1255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.030211 | | 2 1 | 1 2 | 3 | | -0.051774 | | 6 5 | 1 1 | 11 | | 0.105303 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.450437 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.229237 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.820001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.024906 Printed all double excitations greater than 0.198443 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= 0.716664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500253 13.612572 2 0.718561 19.553040 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= 0.718561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500242 13.612290 2 0.718508 19.551585 Converged root to diff. 0.000053 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.563060732558810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5321 % Double Excitation Contribution : 25.4679 % ||T1||/||T2|| : 1.7107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.855251 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.374751 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.193049 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.192518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.172664 Printed all double excitations greater than 0.100931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3113 % Double Excitation Contribution : 84.6887 % ||T1||/||T2|| : 0.4252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.382893 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.501161 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.243178 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.695166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.078259 Printed all double excitations greater than 0.184053 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501322 13.641677 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501318 13.641547 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.780250639475057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3989 % Double Excitation Contribution : 24.6011 % ||T1||/||T2|| : 1.7507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.860284 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.367646 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.189589 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.187914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.173665 Printed all double excitations greater than 0.099199 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.793663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4192413723 11.4081380578 2 0.6340009024 17.2520421447 3 0.6923270544 18.8391774774 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.862326892846468 @@ 2 2 -108.647567362724303 @@ 2 3 -108.589241210683639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9494 % Double Excitation Contribution (+/-): 0.2884 % / 2.7622 % ||T1||/||T2|| : 5.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.975068 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051125 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041420 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.110430 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.062864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7102 % Double Excitation Contribution (+/-): 21.3342 % / 76.9557 % ||T1||/||T2|| : 0.1319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.030361 | | 2 1 | 1 2 | 3 | | 0.096358 | | 2 1 | 2 2 | 4 | | -0.036936 | | 4 3 | 1 1 | 10 | | 0.030361 | | 6 5 | 1 1 | 11 | | 0.063758 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.586154 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.450769 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.604551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.026155 Printed all double excitations greater than 0.198282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7372 % Double Excitation Contribution (+/-): 35.6980 % / 57.5648 % ||T1||/||T2|| : 0.2688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.255761 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.584128 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.527123 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.517748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.051912 Printed all double excitations greater than 0.193145 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419409 11.412687 2 0.637082 17.335894 3 0.695963 18.938124 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.695963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419413 11.412796 2 0.636975 17.332970 3 0.695837 18.934700 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.695837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419412 11.412792 2 0.636979 17.333069 3 0.695842 18.934818 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.585726480578174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9953 % Double Excitation Contribution (+/-): 0.2860 % / 2.7188 % ||T1||/||T2|| : 5.6816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.975309 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.050793 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041170 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.109275 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.062073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196972 Printed all double excitations greater than 0.034668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7327 % Double Excitation Contribution (+/-): 21.0367 % / 77.2306 % ||T1||/||T2|| : 0.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.030467 | | 2 1 | 1 2 | 3 | | 0.097351 | | 2 1 | 2 2 | 4 | | -0.036961 | | 4 3 | 1 1 | 10 | | 0.030467 | | 6 5 | 1 1 | 11 | | 0.063839 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.585745 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.447540 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.607716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.026326 Printed all double excitations greater than 0.198260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5456 % Double Excitation Contribution (+/-): 35.9230 % / 57.5315 % ||T1||/||T2|| : 0.2647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.252068 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.585845 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.529639 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.514769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.051169 Printed all double excitations greater than 0.193344 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= 0.636979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419499 11.415143 2 0.638675 17.379225 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= 0.638675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419502 11.415221 2 0.638628 17.377941 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.642940646861732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0192 % Double Excitation Contribution (+/-): 0.2848 % / 2.6960 % ||T1||/||T2|| : 5.7050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.975435 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.050636 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041059 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.108662 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.061640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7457 % Double Excitation Contribution (+/-): 20.8824 % / 77.3719 % ||T1||/||T2|| : 0.1333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.030522 | | 2 1 | 1 2 | 3 | | 0.097942 | | 2 1 | 2 2 | 4 | | -0.036998 | | 4 3 | 1 1 | 10 | | 0.030522 | | 6 5 | 1 1 | 11 | | 0.063828 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.585739 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.445855 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.609251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.026425 Printed all double excitations greater than 0.198247 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419844 11.424548 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419845 11.424561 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 -108.861723377170762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1003 % Double Excitation Contribution (+/-): 0.2805 % / 2.6192 % ||T1||/||T2|| : 5.7868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.975861 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.050027 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040620 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.106593 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.060189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.034057 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.867440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4994128523 13.5897150034 2 0.7139206545 19.4267692239 3 0.7777736409 21.1642973717 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.782155412823442 @@ 3 2 -108.567647610669354 @@ 3 3 -108.503794624197880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8208 % Double Excitation Contribution : 26.1792 % ||T1||/||T2|| : 1.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.851098 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.195956 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.380446 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.196173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.171838 Printed all double excitations greater than 0.102331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8666 % Double Excitation Contribution : 84.1334 % ||T1||/||T2|| : 0.4343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.390169 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.494921 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.695689 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.244617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.079666 Printed all double excitations greater than 0.183449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5405 % Double Excitation Contribution : 98.4595 % ||T1||/||T2|| : 0.1251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.029472 | | 3 1 | 1 2 | 3 | | -0.050935 | | 7 5 | 1 1 | 11 | | 0.105482 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.229990 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.450002 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.820254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.024823 Printed all double excitations greater than 0.198454 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.777774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499923 13.603600 2 0.716735 19.503345 3 0.780528 21.239238 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.780528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499908 13.603180 2 0.716664 19.501424 3 0.780446 21.237017 Converged root to diff. 0.000082 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.501122227230127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2503 % Double Excitation Contribution : 25.7497 % ||T1||/||T2|| : 1.6981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.853609 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.194183 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.377010 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.194016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.172337 Printed all double excitations greater than 0.101488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5330 % Double Excitation Contribution : 84.4670 % ||T1||/||T2|| : 0.4288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.385813 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.498825 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.695330 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.243584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.078824 Printed all double excitations greater than 0.183812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5508 % Double Excitation Contribution : 98.4492 % ||T1||/||T2|| : 0.1255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.030211 | | 3 1 | 1 2 | 3 | | -0.051774 | | 7 5 | 1 1 | 11 | | 0.105303 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.229237 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.450437 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.820001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.024906 Printed all double excitations greater than 0.198443 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= 0.716664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500253 13.612572 2 0.718561 19.553040 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= 0.718561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500242 13.612290 2 0.718508 19.551585 Converged root to diff. 0.000053 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.563060732558810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5321 % Double Excitation Contribution : 25.4679 % ||T1||/||T2|| : 1.7107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.855251 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.193049 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.374751 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.192518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.172664 Printed all double excitations greater than 0.100931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3113 % Double Excitation Contribution : 84.6887 % ||T1||/||T2|| : 0.4252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.382893 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.501161 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.695166 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.243178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.078259 Printed all double excitations greater than 0.184053 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501322 13.641677 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501318 13.641547 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.780250639475057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3989 % Double Excitation Contribution : 24.6011 % ||T1||/||T2|| : 1.7507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.860284 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.189589 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.367646 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.187914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.173665 Printed all double excitations greater than 0.099199 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.793663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4192413723 11.4081380578 2 0.6340009024 17.2520421447 3 0.6923270544 18.8391774774 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.862326892846482 @@ 3 2 -108.647567362724303 @@ 3 3 -108.589241210683653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9494 % Double Excitation Contribution (+/-): 0.2884 % / 2.7622 % ||T1||/||T2|| : 5.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.975068 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.110430 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051125 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041420 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.062864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7102 % Double Excitation Contribution (+/-): 21.3342 % / 76.9557 % ||T1||/||T2|| : 0.1319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.030361 | | 3 1 | 1 2 | 3 | | 0.096358 | | 3 1 | 2 2 | 4 | | -0.036936 | | 4 2 | 1 1 | 5 | | 0.030361 | | 7 5 | 1 1 | 11 | | 0.063758 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.586154 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.450769 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.604551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.026155 Printed all double excitations greater than 0.198282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7372 % Double Excitation Contribution (+/-): 35.6980 % / 57.5648 % ||T1||/||T2|| : 0.2688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.255761 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.527123 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.584128 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.517748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.051912 Printed all double excitations greater than 0.193145 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419409 11.412687 2 0.637082 17.335894 3 0.695963 18.938124 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.695963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419413 11.412796 2 0.636975 17.332970 3 0.695837 18.934700 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.695837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419412 11.412792 2 0.636979 17.333069 3 0.695842 18.934818 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.585726480578174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9953 % Double Excitation Contribution (+/-): 0.2860 % / 2.7188 % ||T1||/||T2|| : 5.6816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.975309 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.109275 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.050793 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041170 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.062073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196972 Printed all double excitations greater than 0.034668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7327 % Double Excitation Contribution (+/-): 21.0367 % / 77.2306 % ||T1||/||T2|| : 0.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.030467 | | 3 1 | 1 2 | 3 | | 0.097351 | | 3 1 | 2 2 | 4 | | -0.036961 | | 4 2 | 1 1 | 5 | | 0.030467 | | 7 5 | 1 1 | 11 | | 0.063839 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.585745 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.447540 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.607716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.026326 Printed all double excitations greater than 0.198260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5456 % Double Excitation Contribution (+/-): 35.9230 % / 57.5315 % ||T1||/||T2|| : 0.2647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.252068 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.529639 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.585845 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.514769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.051169 Printed all double excitations greater than 0.193344 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= 0.636979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419499 11.415143 2 0.638675 17.379225 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= 0.638675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419502 11.415221 2 0.638628 17.377941 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.642940646861732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0192 % Double Excitation Contribution (+/-): 0.2848 % / 2.6960 % ||T1||/||T2|| : 5.7050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.975435 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.108662 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.050636 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041059 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.061640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7457 % Double Excitation Contribution (+/-): 20.8824 % / 77.3719 % ||T1||/||T2|| : 0.1333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.030522 | | 3 1 | 1 2 | 3 | | 0.097942 | | 3 1 | 2 2 | 4 | | -0.036998 | | 4 2 | 1 1 | 5 | | 0.030522 | | 7 5 | 1 1 | 11 | | 0.063828 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.585739 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.445855 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.609251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.026425 Printed all double excitations greater than 0.198247 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419844 11.424548 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419845 11.424561 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 -108.861723377170762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1003 % Double Excitation Contribution (+/-): 0.2805 % / 2.6192 % ||T1||/||T2|| : 5.7868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.975861 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.106593 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.050027 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040620 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.060189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197079 Printed all double excitations greater than 0.034057 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.878398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6954558069 18.9243151619 2 0.7306955558 19.8832375086 3 0.8007277836 21.7889113678 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.586112458251932 @@ 4 2 -108.550872709354408 @@ 4 3 -108.480840481502796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1829 % Double Excitation Contribution : 99.8171 % ||T1||/||T2|| : 0.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.038486 | | 8 5 | 1 1 | 7 | | -0.017011 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.316888 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.925128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.008554 Printed all double excitations greater than 0.199817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.490466 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.490466 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.490466 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.490466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0124 % Double Excitation Contribution : 99.9876 % ||T1||/||T2|| : 0.0111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.003400 | | 3 2 | 1 1 | 3 | | 0.003400 | | 8 5 | 1 1 | 7 | | -0.009741 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.521810 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.439012 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.439012 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.521810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.002226 Printed all double excitations greater than 0.199988 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.800728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.698162 18.997949 2 0.732302 19.926947 3 0.802896 21.847922 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.698089 18.995957 2 0.732258 19.925752 3 0.802838 21.846326 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.478730525254093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1850 % Double Excitation Contribution : 99.8150 % ||T1||/||T2|| : 0.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.038637 | | 8 5 | 1 1 | 7 | | -0.017229 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.320354 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.924193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.008602 Printed all double excitations greater than 0.199815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.490442 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.490442 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.490442 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.490442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0131 % Double Excitation Contribution : 99.9869 % ||T1||/||T2|| : 0.0114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.004171 | | 3 2 | 1 1 | 3 | | 0.004171 | | 8 5 | 1 1 | 7 | | -0.009438 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.519601 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.442764 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.442765 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.519600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.002289 Printed all double excitations greater than 0.199987 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.732258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700410 19.059119 2 0.733659 19.963874 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.733659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700365 19.057897 2 0.733632 19.963132 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.547936634450465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1868 % Double Excitation Contribution : 99.8132 % ||T1||/||T2|| : 0.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.038773 | | 8 5 | 1 1 | 7 | | -0.017406 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.323166 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.923430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.008643 Printed all double excitations greater than 0.199813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.490424 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.490424 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.490424 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.490424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.700365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701417 19.086531 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701384 19.085641 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.580183844764420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1875 % Double Excitation Contribution : 99.8125 % ||T1||/||T2|| : 0.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.038819 | | 8 5 | 1 1 | 7 | | -0.017485 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.324366 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.923092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.008659 Printed all double excitations greater than 0.199812 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.783902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6578494845 17.9009950741 2 0.6663041860 18.1310592071 3 0.7126767767 19.3929215870 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.623718780662955 @@ 4 2 -108.615264079085378 @@ 4 3 -108.568891488474407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2647 % Double Excitation Contribution (+/-): 0.0565 % / 99.6788 % ||T1||/||T2|| : 0.0515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.034756 | | 2 3 | 2 1 | 6 | | -0.010492 | | 3 2 | 1 1 | 3 | | 0.034756 | | 3 2 | 2 1 | 4 | | -0.010492 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.476323 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498908 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498908 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.010290 Printed all double excitations greater than 0.199735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0101 % Double Excitation Contribution (+/-): 0.5145 % / 99.4753 % ||T1||/||T2|| : 0.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.007116 | | 3 2 | 1 1 | 3 | | 0.007116 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.300628 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.911564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.002013 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8213 % Double Excitation Contribution (+/-): 0.2035 % / 98.9753 % ||T1||/||T2|| : 0.0910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.060446 | | 2 3 | 2 1 | 6 | | -0.021274 | | 3 2 | 1 1 | 3 | | -0.060446 | | 3 2 | 2 1 | 4 | | 0.021274 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.460243 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.492322 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492322 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.460243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.018125 Printed all double excitations greater than 0.199177 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659352 17.941885 2 0.668759 18.197854 3 0.714384 19.439377 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.714384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659317 17.940925 2 0.668702 18.196294 3 0.714344 19.438302 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.567223787343394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2666 % Double Excitation Contribution (+/-): 0.0564 % / 99.6770 % ||T1||/||T2|| : 0.0517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.034889 | | 2 3 | 2 1 | 6 | | -0.010491 | | 3 2 | 1 1 | 3 | | 0.034889 | | 3 2 | 2 1 | 4 | | -0.010491 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.476291 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498880 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498880 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.010326 Printed all double excitations greater than 0.199733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0096 % Double Excitation Contribution (+/-): 0.5180 % / 99.4724 % ||T1||/||T2|| : 0.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.006920 | | 3 2 | 1 1 | 3 | | 0.006920 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.303886 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.911277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.001957 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8353 % Double Excitation Contribution (+/-): 0.2011 % / 98.9636 % ||T1||/||T2|| : 0.0918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.060989 | | 2 3 | 2 1 | 6 | | -0.021377 | | 3 2 | 1 1 | 3 | | -0.060989 | | 3 2 | 2 1 | 4 | | 0.021377 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.460239 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.493205 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493205 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.460239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.018279 Printed all double excitations greater than 0.199163 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.668702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660250 17.966322 2 0.670208 18.237275 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660220 17.965496 2 0.670159 18.235941 Converged root to diff. 0.000049 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.611409760383793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2683 % Double Excitation Contribution (+/-): 0.0564 % / 99.6753 % ||T1||/||T2|| : 0.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.035008 | | 2 3 | 2 1 | 6 | | -0.010494 | | 3 2 | 1 1 | 3 | | 0.035008 | | 3 2 | 2 1 | 4 | | -0.010494 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.476262 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498869 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498869 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.010359 Printed all double excitations greater than 0.199732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0093 % Double Excitation Contribution (+/-): 0.5202 % / 99.4705 % ||T1||/||T2|| : 0.0096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.006813 | | 3 2 | 1 1 | 3 | | 0.006813 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.305761 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.911118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.001927 Printed all double excitations greater than 0.199991 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.660220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660421 17.970960 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.660421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660417 17.970850 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.621151656316059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2683 % Double Excitation Contribution (+/-): 0.0564 % / 99.6753 % ||T1||/||T2|| : 0.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.035008 | | 2 3 | 2 1 | 6 | | -0.010494 | | 3 2 | 1 1 | 3 | | 0.035008 | | 3 2 | 2 1 | 4 | | -0.010494 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.476262 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498869 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498869 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.010359 Printed all double excitations greater than 0.199732 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.814262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3789957264 10.3129983246 2 0.5777799709 15.7221927776 3 0.8094233806 22.0255305976 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.902572538743101 @@ 5 2 -108.703788294205992 @@ 5 3 -108.472144884543880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3472 % Double Excitation Contribution : 3.6528 % ||T1||/||T2|| : 5.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.690057 | | 7 3 | 1 1 | 16 | | 0.690057 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039307 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039307 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.074961 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049708 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.074961 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8025 % Double Excitation Contribution : 3.1975 % ||T1||/||T2|| : 5.5022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.666737 | | 7 3 | 1 1 | 16 | | 0.666737 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057462 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053618 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057462 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5854 % Double Excitation Contribution : 8.4146 % ||T1||/||T2|| : 3.2991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.943964 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.084777 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.064327 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104128 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104128 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.092539 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.059800 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.092539 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.059800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191401 Printed all double excitations greater than 0.058016 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= 0.809423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379032 10.313975 2 0.577875 15.724770 3 0.809434 22.025831 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.472133832277152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3472 % Double Excitation Contribution : 3.6528 % ||T1||/||T2|| : 5.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.690057 | | 7 3 | 1 1 | 16 | | 0.690057 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039307 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039307 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.074961 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049708 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.074961 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8026 % Double Excitation Contribution : 3.1974 % ||T1||/||T2|| : 5.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.666730 | | 7 3 | 1 1 | 16 | | 0.666730 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057454 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053619 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057454 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5888 % Double Excitation Contribution : 8.4112 % ||T1||/||T2|| : 3.2998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.943979 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.084759 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.064319 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104102 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104102 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.092506 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.059796 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.092506 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.059796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191404 Printed all double excitations greater than 0.058004 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= 0.577875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380629 10.357441 2 0.582052 15.838451 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.582052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380604 10.356753 2 0.581989 15.836725 Converged root to diff. 0.000063 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.699579310527128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3921 % Double Excitation Contribution : 3.6079 % ||T1||/||T2|| : 5.1688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.690178 | | 7 3 | 1 1 | 16 | | 0.690178 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039255 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039255 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.073520 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049392 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.073520 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8211 % Double Excitation Contribution : 3.1789 % ||T1||/||T2|| : 5.5188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.666085 | | 7 3 | 1 1 | 16 | | 0.666085 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.056392 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053448 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.056392 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.196795 Printed all double excitations greater than 0.035659 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381764 10.388321 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381758 10.388158 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.899810476178772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4228 % Double Excitation Contribution : 3.5772 % ||T1||/||T2|| : 5.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.690262 | | 7 3 | 1 1 | 16 | | 0.690262 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039211 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039211 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.072537 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049174 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.072537 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037827 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.753305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2749912628 7.4828929068 2 0.3233528269 8.7988780092 3 0.7420350376 20.1918005044 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.006577002314756 @@ 5 2 -108.958215438189370 @@ 5 3 -108.539533227563027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4795 % Double Excitation Contribution (+/-): 0.1321 % / 0.3885 % ||T1||/||T2|| : 13.8242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.696368 | | 7 3 | 1 1 | 16 | | 0.696368 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003923 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003753 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003753 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003923 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006105 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005664 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006105 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005664 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003761 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002950 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003375 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002991 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003001 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005760 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008223 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004659 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010435 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008465 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006010 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003484 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003630 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003761 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003001 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004659 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003980 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008465 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009852 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002950 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010435 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003375 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002991 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005760 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008223 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011292 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003891 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005404 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003891 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006010 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003484 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003630 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005404 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003878 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004621 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005832 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003291 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003078 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007004 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003252 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007004 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011233 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003900 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011233 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005856 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003151 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003464 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003959 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003026 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003224 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004515 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003377 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003430 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006280 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003271 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002910 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004426 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005930 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004286 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011317 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003023 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003035 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013931 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003359 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004370 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011317 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003271 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008098 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005059 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003878 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004621 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005832 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011233 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003291 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004515 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007004 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003252 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003078 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011233 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003900 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005856 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003151 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003464 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003959 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007004 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003224 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003026 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003377 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002910 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003430 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006280 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011317 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003271 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003035 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013931 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003359 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004370 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004426 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005930 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003023 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004286 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011317 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003271 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008098 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005059 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003001 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003001 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003980 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009852 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.002886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4515 % Double Excitation Contribution (+/-): 0.0897 % / 0.4589 % ||T1||/||T2|| : 13.4650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698441 | | 7 3 | 1 1 | 16 | | -0.698441 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003534 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.004013 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.004013 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003534 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005897 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005662 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005897 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005662 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004218 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012949 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003704 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.004019 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003337 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003258 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005539 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008142 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005229 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010047 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.006493 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014564 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003505 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005659 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003683 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003728 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004218 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003258 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005229 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006832 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.006493 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004162 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012949 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010047 | | 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003035 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003704 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004019 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003337 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005539 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008142 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014564 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003505 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003035 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003761 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005242 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003761 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005659 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003683 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003728 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005242 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003968 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004681 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005758 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003234 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003170 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006803 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003248 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011415 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003943 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003851 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005475 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003294 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003770 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003990 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002987 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003046 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004614 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003283 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.002998 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006086 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003129 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004544 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004032 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006197 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004406 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003841 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011106 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005985 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003669 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014413 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003343 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004413 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003423 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004150 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004983 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.003016 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003968 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004681 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005758 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003851 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003234 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004614 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006803 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003248 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003170 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011415 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003943 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005475 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003294 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003770 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003990 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003046 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002987 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003283 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005985 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.002998 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006086 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004544 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011106 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003423 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004150 | | 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.003016 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003669 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.014413 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003343 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004413 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004032 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006197 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004406 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003129 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003841 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004983 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004857 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006611 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003049 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004007 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004514 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004355 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.007068 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003568 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004857 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006611 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003049 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004007 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006832 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004514 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004162 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004355 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.007068 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7696 % Double Excitation Contribution (+/-): 0.3341 % / 7.8963 % ||T1||/||T2|| : 3.3392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.939174 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.175786 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.175786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.057377 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= 0.742035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275021 7.483697 2 0.323404 8.800274 3 0.742070 20.192739 Converged root to diff. -0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.539498750996501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4795 % Double Excitation Contribution (+/-): 0.1321 % / 0.3885 % ||T1||/||T2|| : 13.8242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.696368 | | 7 3 | 1 1 | 16 | | 0.696368 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003923 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003753 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003753 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003923 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006105 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005664 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006105 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005664 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003761 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002950 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003375 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002991 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003001 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005760 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008223 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004659 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010435 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008465 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006010 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003484 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003630 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003761 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003001 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004659 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003980 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008465 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009852 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002950 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010435 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003375 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002991 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005760 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008223 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011292 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003891 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005404 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003891 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006010 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003484 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003630 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005404 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003878 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004621 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005832 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003291 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003078 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007004 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003252 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007004 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011233 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003900 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011233 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005855 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003151 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003464 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003959 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003026 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003224 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004515 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003377 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003430 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006280 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003271 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002910 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004426 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005930 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004286 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011317 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003023 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003035 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013930 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003359 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004370 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011317 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003271 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008098 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005059 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003878 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004621 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005832 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011233 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003291 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004515 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007004 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003252 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003078 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011233 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003900 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005855 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003151 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003464 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003959 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007004 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003224 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003026 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003377 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002910 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003430 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006280 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011317 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003271 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003035 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013930 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003359 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004370 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004426 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005930 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003023 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004286 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011317 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003271 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008098 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005059 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003001 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003001 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003980 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009852 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.002886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4515 % Double Excitation Contribution (+/-): 0.0897 % / 0.4589 % ||T1||/||T2|| : 13.4650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698441 | | 7 3 | 1 1 | 16 | | -0.698441 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003534 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.004013 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.004013 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003534 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005897 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005662 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005897 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005662 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004218 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012949 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003704 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.004019 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003337 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003258 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005539 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008142 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005229 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010047 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.006493 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014564 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003505 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005659 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003683 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003728 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004218 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003258 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005229 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006832 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.006493 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004162 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012949 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010047 | | 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003035 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003704 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004019 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003337 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005539 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008142 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014564 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003505 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003035 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003761 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005242 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003761 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005659 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003683 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003728 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005242 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003968 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004681 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005758 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003234 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003170 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006803 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003248 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011415 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003943 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003851 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005475 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003294 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003770 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003990 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002987 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003046 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004614 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003283 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.002998 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006086 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003129 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004544 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004032 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006197 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004406 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003841 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011106 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005985 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003669 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014413 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003343 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004413 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003423 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004150 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004983 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.003016 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003968 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004681 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005758 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003851 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003234 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004614 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006803 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003248 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003170 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011415 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003943 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005475 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003294 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003770 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003990 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003046 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002987 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003283 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005985 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.002998 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006086 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004544 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011106 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003423 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004150 | | 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.003016 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003669 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.014413 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003343 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004413 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004032 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006197 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004406 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003129 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003841 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004983 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004857 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006611 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003049 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004007 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004514 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004355 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.007068 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003568 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004857 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006611 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003049 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004007 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006832 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004514 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004162 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004355 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.007068 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7758 % Double Excitation Contribution (+/-): 0.3337 % / 7.8905 % ||T1||/||T2|| : 3.3406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.939214 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.175721 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.175721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191599 Printed all double excitations greater than 0.057356 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= 0.323404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276080 7.512521 2 0.325112 8.846752 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= 0.325112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276077 7.512432 2 0.325107 8.846602 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.956461609188366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4831 % Double Excitation Contribution (+/-): 0.1315 % / 0.3854 % ||T1||/||T2|| : 13.8734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.696297 | | 7 3 | 1 1 | 16 | | 0.696297 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003944 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003759 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003759 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003944 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006110 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005667 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006110 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005667 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003744 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002913 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003345 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002980 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002992 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005736 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008195 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004583 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010333 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008355 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005992 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003483 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003621 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003744 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002992 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004583 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.004047 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008355 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009893 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002913 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010333 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003345 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002980 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005736 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008195 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011208 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003908 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005424 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003908 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005992 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003483 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003621 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005424 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003875 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004612 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005827 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003272 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003064 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006992 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003254 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.006992 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011206 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003894 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011206 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005804 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003126 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003457 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003958 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003019 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003194 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004501 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003376 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003442 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006287 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003272 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002920 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004347 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005866 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004262 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011297 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003022 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.002933 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013786 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003344 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004341 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011297 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003272 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008085 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005057 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003875 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004612 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005827 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011206 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003272 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004501 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006992 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003254 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003064 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011206 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003894 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005804 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003126 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003457 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003958 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.006992 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003194 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003019 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003376 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002920 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003442 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006287 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011297 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003272 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.002933 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013786 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003344 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004341 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004347 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005866 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003022 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004262 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011297 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003272 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008085 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005057 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002992 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002992 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.004047 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009893 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4541 % Double Excitation Contribution (+/-): 0.0888 % / 0.4571 % ||T1||/||T2|| : 13.4970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698386 | | 7 3 | 1 1 | 16 | | -0.698386 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003552 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.004022 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.004022 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003552 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005905 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005672 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005905 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005672 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004216 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.013081 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003653 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003981 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003330 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003249 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005521 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008117 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005158 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.009943 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.006658 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014498 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003496 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005637 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003684 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003721 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004216 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003249 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005158 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006708 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.006658 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004113 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.013081 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.009943 | | 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003022 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003653 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003981 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003330 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005521 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008117 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014498 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003496 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003022 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003776 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005259 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003776 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005637 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003684 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003721 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005259 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003967 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004674 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005756 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003217 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003160 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006790 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003252 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011387 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003939 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003841 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005437 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003272 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003765 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003992 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002981 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003028 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004603 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003283 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003016 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006096 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003128 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002963 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004543 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003949 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006141 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004386 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003836 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011079 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005978 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003563 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014286 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003335 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004386 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003429 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004147 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004978 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.003010 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003967 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004674 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005756 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003841 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003217 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004603 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006790 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003252 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003160 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011387 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003939 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005437 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003272 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003765 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003992 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003028 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002981 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003283 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.002963 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005978 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003016 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006096 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004543 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011079 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003429 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004147 | | 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.003010 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003563 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.014286 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003335 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004386 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003949 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006141 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004386 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003128 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003836 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004978 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004851 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006594 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003050 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.003995 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004483 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004347 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.007051 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003549 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004851 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006594 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003050 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.003995 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006708 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004483 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004113 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004347 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.007051 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002956 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276183 7.515331 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276183 7.515326 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.005385125132634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4835 % Double Excitation Contribution (+/-): 0.1314 % / 0.3851 % ||T1||/||T2|| : 13.8784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.696292 | | 7 3 | 1 1 | 16 | | 0.696292 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003943 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003756 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003756 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003943 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006108 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005666 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006108 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005666 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003740 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002911 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003347 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002977 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002990 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005735 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008190 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004577 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010327 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008350 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005992 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003484 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003621 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003740 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002990 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004577 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.004048 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008350 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009893 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002911 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010327 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003347 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002977 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005735 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008190 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011202 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003909 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005422 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003909 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005992 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003484 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003621 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005422 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003873 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004612 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005826 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003270 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003064 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006991 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003254 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.006991 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011204 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003894 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011204 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005801 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003125 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003456 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003958 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003018 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003190 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004498 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003376 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003439 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006287 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003271 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002920 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004343 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005863 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004260 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011295 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003019 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.002928 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013775 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003344 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004337 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011295 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003271 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008082 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005056 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003873 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004612 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005826 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011204 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003270 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004498 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006991 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003254 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003064 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011204 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003894 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005801 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003125 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003456 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003958 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.006991 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003190 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003018 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003376 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002920 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003439 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006287 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011295 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003271 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.002928 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013775 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003344 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004337 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004343 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005863 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003019 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004260 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011295 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003271 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008082 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005056 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002990 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002990 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.004048 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009893 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.002875 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.909988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3439011146 9.3580253592 2 0.8252701303 22.4567425916 3 0.8579309531 23.3454887897 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.937667150542552 @@ 6 2 -108.456298134865335 @@ 6 3 -108.423637312055007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6949 % Double Excitation Contribution : 7.3051 % ||T1||/||T2|| : 3.5622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.955002 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059520 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.175352 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.110365 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192556 Printed all double excitations greater than 0.054056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.3782 % Double Excitation Contribution : 52.6218 % ||T1||/||T2|| : 0.9489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.529204 | | 6 1 | 1 1 | 1 | | 0.401739 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.556912 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.388302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.137664 Printed all double excitations greater than 0.145082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.6777 % Double Excitation Contribution : 32.3223 % ||T1||/||T2|| : 1.4470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.784197 | | 6 1 | 1 1 | 1 | | 0.213346 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.270085 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.145141 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.233930 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.358873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.164533 Printed all double excitations greater than 0.113705 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.857931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344014 9.361091 2 0.826371 22.486704 3 0.858692 23.366190 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.858692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344012 9.361055 2 0.826355 22.486272 3 0.858681 23.365898 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.422887270925415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7293 % Double Excitation Contribution : 7.2707 % ||T1||/||T2|| : 3.5713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.955183 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059450 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174850 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.110018 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192592 Printed all double excitations greater than 0.053928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.5739 % Double Excitation Contribution : 51.4261 % ||T1||/||T2|| : 0.9719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.542244 | | 6 1 | 1 1 | 1 | | 0.399411 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.550906 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.381825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.139390 Printed all double excitations greater than 0.143424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.8204 % Double Excitation Contribution : 33.1796 % ||T1||/||T2|| : 1.4191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.776368 | | 6 1 | 1 1 | 1 | | 0.221405 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.279679 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.146980 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.231641 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.364340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.163488 Printed all double excitations greater than 0.115203 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344082 9.362938 2 0.826999 22.503796 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344081 9.362908 2 0.826987 22.503450 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.454581681632348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7497 % Double Excitation Contribution : 7.2503 % ||T1||/||T2|| : 3.5767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.955290 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059416 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174557 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109802 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192613 Printed all double excitations greater than 0.053853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3006 % Double Excitation Contribution : 50.6994 % ||T1||/||T2|| : 0.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.550135 | | 6 1 | 1 1 | 1 | | 0.397847 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.547162 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.377924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.140429 Printed all double excitations greater than 0.142407 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345052 9.389349 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345051 9.389309 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.936517506776468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9976 % Double Excitation Contribution : 7.0024 % ||T1||/||T2|| : 3.6443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.956599 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058952 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.170949 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.107207 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192870 Printed all double excitations greater than 0.052924 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.861074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2918263773 7.9409996743 2 0.7765009115 21.1296646420 3 0.8076086399 21.9761489906 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.989741887863801 @@ 6 2 -108.505067353636349 @@ 6 3 -108.473959625263348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5372 % Double Excitation Contribution (+/-): 0.2751 % / 1.1877 % ||T1||/||T2|| : 8.2074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.983798 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.036051 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063653 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034319 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8351 % Double Excitation Contribution (+/-): 15.6213 % / 66.5436 % ||T1||/||T2|| : 0.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.351290 | | 6 1 | 1 1 | 1 | | 0.190940 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.533549 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.384702 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.581826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.084463 Printed all double excitations greater than 0.181290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5694 % Double Excitation Contribution (+/-): 0.2437 % / 5.1869 % ||T1||/||T2|| : 4.1730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.920102 | | 6 1 | 1 1 | 1 | | -0.227105 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.047933 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.154008 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.123490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194494 Printed all double excitations greater than 0.046607 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.807609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291958 7.944578 2 0.778085 21.172778 3 0.808082 21.989039 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.808082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291957 7.944566 2 0.778073 21.172430 3 0.808080 21.988974 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.473488332141955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5423 % Double Excitation Contribution (+/-): 0.2742 % / 1.1835 % ||T1||/||T2|| : 8.2219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.983822 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035993 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063489 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034233 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5735 % Double Excitation Contribution (+/-): 15.4093 % / 66.0173 % ||T1||/||T2|| : 0.4776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.361638 | | 6 1 | 1 1 | 1 | | 0.190413 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.531359 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.382017 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.579664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.086194 Printed all double excitations greater than 0.180473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6305 % Double Excitation Contribution (+/-): 0.2518 % / 5.1177 % ||T1||/||T2|| : 4.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.920173 | | 6 1 | 1 1 | 1 | | -0.228155 | +-----------------------------------------------------------------------------+ | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.151978 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.124636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194556 Printed all double excitations greater than 0.046344 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= 0.778073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292026 7.946441 2 0.778928 21.195704 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= 0.778928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292026 7.946420 2 0.778907 21.195131 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.502661506463710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5446 % Double Excitation Contribution (+/-): 0.2738 % / 1.1816 % ||T1||/||T2|| : 8.2285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.983832 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035964 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063416 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034203 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0063 % Double Excitation Contribution (+/-): 15.2807 % / 65.7130 % ||T1||/||T2|| : 0.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.367646 | | 6 1 | 1 1 | 1 | | 0.189968 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.530164 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.380380 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.578351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.087192 Printed all double excitations greater than 0.179993 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293070 7.974836 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293069 7.974816 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.988499173968179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5831 % Double Excitation Contribution (+/-): 0.2668 % / 1.1501 % ||T1||/||T2|| : 8.3413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.984015 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035504 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062134 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033484 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023807 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.909988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3439011146 9.3580253592 2 0.8252701303 22.4567425916 3 0.8579309531 23.3454887897 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.937667150542538 @@ 7 2 -108.456298134865335 @@ 7 3 -108.423637312055007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6949 % Double Excitation Contribution : 7.3051 % ||T1||/||T2|| : 3.5622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.955002 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059520 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.110365 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.175352 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192556 Printed all double excitations greater than 0.054056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.3782 % Double Excitation Contribution : 52.6218 % ||T1||/||T2|| : 0.9489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.529204 | | 7 1 | 1 1 | 1 | | 0.401739 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.556912 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.388302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.137664 Printed all double excitations greater than 0.145082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.6777 % Double Excitation Contribution : 32.3223 % ||T1||/||T2|| : 1.4470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.784197 | | 7 1 | 1 1 | 1 | | 0.213346 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.145141 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.270085 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.358873 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.233930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.164533 Printed all double excitations greater than 0.113705 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.857931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344014 9.361091 2 0.826371 22.486704 3 0.858692 23.366190 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.858692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344012 9.361055 2 0.826355 22.486272 3 0.858681 23.365898 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.422887270925415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7293 % Double Excitation Contribution : 7.2707 % ||T1||/||T2|| : 3.5713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.955183 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059450 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.110018 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174850 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192592 Printed all double excitations greater than 0.053928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.5739 % Double Excitation Contribution : 51.4261 % ||T1||/||T2|| : 0.9719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.542244 | | 7 1 | 1 1 | 1 | | 0.399411 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.550906 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.381825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.139390 Printed all double excitations greater than 0.143424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.8204 % Double Excitation Contribution : 33.1796 % ||T1||/||T2|| : 1.4191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.776368 | | 7 1 | 1 1 | 1 | | 0.221405 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.146980 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.279679 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.364340 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.231641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.163488 Printed all double excitations greater than 0.115203 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344082 9.362938 2 0.826999 22.503796 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344081 9.362908 2 0.826987 22.503450 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.454581681632348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7497 % Double Excitation Contribution : 7.2503 % ||T1||/||T2|| : 3.5767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.955290 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059416 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109802 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174557 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192613 Printed all double excitations greater than 0.053853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3006 % Double Excitation Contribution : 50.6994 % ||T1||/||T2|| : 0.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.550135 | | 7 1 | 1 1 | 1 | | 0.397847 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.547162 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.377924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.140429 Printed all double excitations greater than 0.142407 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345052 9.389349 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345051 9.389309 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.936517506776468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9976 % Double Excitation Contribution : 7.0024 % ||T1||/||T2|| : 3.6443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.956599 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058952 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.107207 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.170949 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192870 Printed all double excitations greater than 0.052924 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.861074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2918263773 7.9409996743 2 0.7765009115 21.1296646420 3 0.8076086399 21.9761489906 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.989741887863801 @@ 7 2 -108.505067353636349 @@ 7 3 -108.473959625263333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5372 % Double Excitation Contribution (+/-): 0.2751 % / 1.1877 % ||T1||/||T2|| : 8.2074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.983798 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034319 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063653 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.036051 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8351 % Double Excitation Contribution (+/-): 15.6213 % / 66.5436 % ||T1||/||T2|| : 0.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.351290 | | 7 1 | 1 1 | 1 | | 0.190940 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.384702 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.533549 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.581826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.084463 Printed all double excitations greater than 0.181290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5694 % Double Excitation Contribution (+/-): 0.2437 % / 5.1869 % ||T1||/||T2|| : 4.1730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.920102 | | 7 1 | 1 1 | 1 | | -0.227105 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.047933 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.123490 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.154008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194494 Printed all double excitations greater than 0.046607 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.807609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291958 7.944578 2 0.778085 21.172778 3 0.808082 21.989039 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.808082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291957 7.944566 2 0.778073 21.172430 3 0.808080 21.988974 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.473488332141955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5423 % Double Excitation Contribution (+/-): 0.2742 % / 1.1835 % ||T1||/||T2|| : 8.2219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.983822 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034233 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063489 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035993 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5735 % Double Excitation Contribution (+/-): 15.4093 % / 66.0173 % ||T1||/||T2|| : 0.4776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.361638 | | 7 1 | 1 1 | 1 | | 0.190413 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.382017 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.531359 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.579664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.086194 Printed all double excitations greater than 0.180473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6305 % Double Excitation Contribution (+/-): 0.2518 % / 5.1177 % ||T1||/||T2|| : 4.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.920173 | | 7 1 | 1 1 | 1 | | -0.228155 | +-----------------------------------------------------------------------------+ | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.124636 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.151978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194556 Printed all double excitations greater than 0.046344 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= 0.778073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292026 7.946441 2 0.778928 21.195704 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= 0.778928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292026 7.946420 2 0.778907 21.195131 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.502661506463710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5446 % Double Excitation Contribution (+/-): 0.2738 % / 1.1816 % ||T1||/||T2|| : 8.2285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.983832 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034203 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063416 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035964 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0063 % Double Excitation Contribution (+/-): 15.2807 % / 65.7130 % ||T1||/||T2|| : 0.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.367646 | | 7 1 | 1 1 | 1 | | 0.189968 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.380380 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.530164 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.578351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.087192 Printed all double excitations greater than 0.179993 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293070 7.974836 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293069 7.974816 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.988499173968179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5831 % Double Excitation Contribution (+/-): 0.2668 % / 1.1501 % ||T1||/||T2|| : 8.3413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.984015 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033484 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062134 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035504 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023807 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.032865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3630074012 9.8779338658 2 0.3771191916 10.2619352164 3 0.9263560670 25.2074308555 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.918560863902471 @@ 8 2 -108.904449073498057 @@ 8 3 -108.355212198087258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9666 % Double Excitation Contribution : 2.0334 % ||T1||/||T2|| : 6.9410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694966 | | 7 2 | 1 1 | 3 | | -0.694966 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006378 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006378 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007412 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007412 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011065 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.010771 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011065 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.010771 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012756 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008061 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.018794 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014606 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015497 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020808 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014211 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015785 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005812 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014456 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006814 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006814 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015785 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005812 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012756 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008061 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015497 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020808 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.018794 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014606 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014211 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014456 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009919 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007155 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009919 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007155 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007788 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009566 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011257 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022148 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006810 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013725 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022148 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010671 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006746 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008083 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013725 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006847 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005808 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009149 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006574 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005920 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011954 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011954 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009149 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022677 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022677 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006574 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010453 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005920 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007788 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009566 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011257 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006810 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013725 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013725 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022148 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022148 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010671 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006746 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008083 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006847 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005808 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009149 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006574 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005920 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011954 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011954 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009149 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022677 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006574 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005920 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022677 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010453 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011323 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008566 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007761 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020902 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.008061 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014211 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016020 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011264 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006880 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007456 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012756 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016890 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006605 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019574 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010688 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012756 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011323 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.008061 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014211 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010688 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006605 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016890 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008566 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007761 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016020 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006880 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007456 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020902 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019574 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197956 Printed all double excitations greater than 0.005704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2936 % Double Excitation Contribution : 3.7064 % ||T1||/||T2|| : 5.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.689909 | | 7 2 | 1 1 | 3 | | 0.689909 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.076706 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.050031 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.076706 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.050031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196259 Printed all double excitations greater than 0.038504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0362 % Double Excitation Contribution : 99.9638 % ||T1||/||T2|| : 0.0190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.012951 | | 7 2 | 1 1 | 3 | | -0.012951 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.683392 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.003807 Printed all double excitations greater than 0.199964 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363832 9.900381 2 0.378087 10.288265 3 0.930204 25.312152 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.930204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363805 9.899640 2 0.378055 10.287395 3 0.930071 25.308509 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.930071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363806 9.899666 2 0.378056 10.287425 3 0.930075 25.308636 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.351492968120837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9650 % Double Excitation Contribution : 2.0350 % ||T1||/||T2|| : 6.9383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694938 | | 7 2 | 1 1 | 3 | | -0.694938 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006390 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006390 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007418 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007418 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011073 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.010782 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011073 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.010782 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012748 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008055 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.018881 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014699 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015566 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020881 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014202 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015781 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005819 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014448 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006817 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006817 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015781 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005819 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012748 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008055 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015566 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020881 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.018881 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014699 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014202 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014448 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009932 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007166 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009932 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007166 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007787 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009563 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011257 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022138 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006813 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013721 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022138 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010650 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006730 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008082 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013721 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006848 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005804 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009154 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006576 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005916 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011953 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011953 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009154 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022669 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022669 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006576 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010454 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005916 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007787 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009563 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011257 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006813 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013721 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013721 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022138 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022138 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010650 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006730 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008082 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006848 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005804 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009154 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006576 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005916 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011953 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011953 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009154 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022669 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006576 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005916 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022669 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010454 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011266 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008503 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007722 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020881 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.008055 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014202 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016003 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011254 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006879 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007451 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012748 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016976 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006600 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019548 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010794 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012748 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011266 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.008055 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014202 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010794 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006600 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016976 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008503 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007722 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016003 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006879 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007451 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020881 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019548 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.005706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3212 % Double Excitation Contribution : 3.6788 % ||T1||/||T2|| : 5.1169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.689984 | | 7 2 | 1 1 | 3 | | 0.689984 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.075808 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.049860 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.075808 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.049860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196287 Printed all double excitations greater than 0.038360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0355 % Double Excitation Contribution : 99.9645 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.012851 | | 7 2 | 1 1 | 3 | | -0.012851 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.683438 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.003771 Printed all double excitations greater than 0.199964 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367013 9.986932 2 0.381777 10.388679 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= 0.381777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366996 9.986481 2 0.381758 10.388155 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.899810564264371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9615 % Double Excitation Contribution : 2.0385 % ||T1||/||T2|| : 6.9323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694836 | | 7 2 | 1 1 | 3 | | -0.694836 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006442 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006442 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007443 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007443 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011101 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.010827 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011101 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.010827 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012711 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008025 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.019189 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015012 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015805 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021121 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014161 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015759 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005849 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014410 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006829 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006829 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015759 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005849 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012711 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008025 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015805 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021121 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.019189 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015012 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014161 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014410 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009983 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007217 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009983 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007217 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007777 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009550 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011251 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022094 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006821 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013699 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022094 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010545 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006657 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008077 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013699 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006853 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005785 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009167 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006580 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005900 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011943 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011943 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009167 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022629 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022629 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006580 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010451 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005900 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007777 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009550 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011251 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006821 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013699 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013699 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022094 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022094 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010545 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006657 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008077 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006853 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005785 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009167 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006580 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005900 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011943 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011943 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009167 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022629 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006580 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005900 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022629 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010451 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011034 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008240 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007577 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020783 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.008025 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014161 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015932 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011210 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006879 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007431 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012711 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017271 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006581 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019434 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011162 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012711 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011034 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.008025 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014161 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011162 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006581 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017271 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008240 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007577 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015932 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006879 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007431 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020783 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019434 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197951 Printed all double excitations greater than 0.005711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4231 % Double Excitation Contribution : 3.5769 % ||T1||/||T2|| : 5.1920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.690262 | | 7 2 | 1 1 | 3 | | 0.690262 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.072523 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.049177 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.072523 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.049177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037826 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367062 9.988266 Converged root to diff. -0.000066 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.914506243062405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9615 % Double Excitation Contribution : 2.0385 % ||T1||/||T2|| : 6.9323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694836 | | 7 2 | 1 1 | 3 | | -0.694836 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006442 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006442 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007443 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007443 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011101 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.010827 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011101 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.010827 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012711 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008025 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.019189 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015012 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015805 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021121 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014161 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015759 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005849 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014410 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006829 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006829 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015759 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005849 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012711 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008025 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015805 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021121 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.019189 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015012 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014161 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014410 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009983 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007217 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009983 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007217 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007777 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009550 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011251 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022094 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006821 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013699 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022094 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010545 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006657 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008077 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013699 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006853 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005785 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009167 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006580 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005900 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011943 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011943 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009167 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022629 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022629 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006580 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010451 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005900 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007777 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009550 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011251 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006821 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013699 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013699 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022094 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022094 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010545 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006657 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008077 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006853 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005785 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009167 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006580 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005900 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011943 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011943 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009167 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022629 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006580 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005900 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022629 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010451 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011034 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008240 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007577 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020783 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.008025 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014161 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015932 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011210 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006879 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007431 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012711 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017271 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006581 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019434 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011162 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012711 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011034 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.008025 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014161 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011162 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006581 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017271 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008240 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007577 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015932 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006879 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007431 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020783 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019434 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197951 Printed all double excitations greater than 0.005711 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.852290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3228511254 8.7852260169 2 0.3526485496 9.5960551747 3 0.7692808813 20.9331976271 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.958717139687906 @@ 8 2 -108.928919715511782 @@ 8 3 -108.512287383803042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4508 % Double Excitation Contribution (+/-): 0.0899 % / 0.4593 % ||T1||/||T2|| : 13.4573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698458 | | 7 2 | 1 1 | 3 | | 0.698458 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003529 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003529 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004011 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004011 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005895 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005659 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005895 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005659 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003260 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006219 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006483 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010297 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008574 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004433 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007783 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003305 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003305 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004433 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003260 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006865 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010297 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004175 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008574 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006219 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006483 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007783 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005237 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003757 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005237 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003757 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003969 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004682 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005759 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011421 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003239 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004615 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003246 | | 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003173 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003853 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003944 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005481 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003300 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003771 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003991 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006806 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003054 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002988 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003283 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.002994 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006083 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003422 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004150 | | 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003017 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005987 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004544 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.004054 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.006212 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004411 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004356 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003695 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014447 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003346 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004420 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011112 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003128 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004983 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003843 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003969 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004682 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005759 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003239 | | 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003173 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003246 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006806 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003853 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003944 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011421 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005481 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003300 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003771 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003991 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002988 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003054 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004615 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003283 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.002994 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006083 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004544 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003128 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003843 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005987 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003695 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014447 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003346 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004420 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.004054 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.006212 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004411 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011112 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003422 | | 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003017 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004150 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004356 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004983 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005246 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003720 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.004028 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010372 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004219 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003050 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.004011 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007072 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005545 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008148 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005664 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003682 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003730 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004858 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006615 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004297 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005730 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003339 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006575 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005030 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004219 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004858 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006615 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005246 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003050 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.004011 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007072 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006865 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004175 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005030 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004297 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003339 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005730 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003720 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.004028 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005545 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008148 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003682 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003730 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010372 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006575 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.002964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9324 % Double Excitation Contribution (+/-): 0.1142 % / 0.9534 % ||T1||/||T2|| : 9.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.698163 | | 7 2 | 1 1 | 3 | | 0.698163 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.038811 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.025376 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.038811 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.025376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1260 % Double Excitation Contribution (+/-): 0.4092 % / 98.4649 % ||T1||/||T2|| : 0.1067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | -0.056838 | | 8 1 | 1 2 | 2 | | 0.089227 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.690787 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.690787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.021222 Printed all double excitations greater than 0.198871 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= 0.769281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323278 8.796855 2 0.353245 9.612276 3 0.771385 20.990462 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= 0.771385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323269 8.796589 2 0.353232 9.611942 3 0.771334 20.989073 Converged root to diff. 0.000051 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.510234006247856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4514 % Double Excitation Contribution (+/-): 0.0897 % / 0.4589 % ||T1||/||T2|| : 13.4645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698447 | | 7 2 | 1 1 | 3 | | 0.698447 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003533 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003533 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004012 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004012 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005896 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005662 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005896 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005662 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003257 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006228 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006503 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010296 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008588 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004429 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007773 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003305 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003305 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004429 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003257 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006833 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010296 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004163 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008588 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006228 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006503 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007773 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005242 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003761 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005242 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003761 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003968 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004681 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005759 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011414 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003234 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004614 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003248 | | 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003171 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003851 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003944 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005474 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003297 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003770 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003991 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006802 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003052 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002988 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003283 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.002998 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006086 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003423 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004150 | | 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003015 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005984 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004543 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.004036 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.006200 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004407 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004354 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003669 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014422 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003345 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004415 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011105 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003128 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004981 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003841 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003968 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004681 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005759 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003234 | | 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003171 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003248 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006802 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003851 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003944 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011414 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005474 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003297 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003770 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003991 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002988 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003052 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004614 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003283 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.002998 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006086 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004543 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003128 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003841 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005984 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003669 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014422 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003345 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004415 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.004036 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.006200 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004407 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011105 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003423 | | 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003015 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004150 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004354 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004981 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005234 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003714 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.004020 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010359 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004218 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003049 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.004008 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007068 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005543 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008143 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005658 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003683 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003728 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004857 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006611 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004263 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005751 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003338 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006566 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005051 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004218 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004857 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006611 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005234 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003049 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.004008 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007068 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006833 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004163 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005051 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004263 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003338 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005751 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003714 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.004020 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005543 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008143 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003683 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003728 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010359 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006566 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9387 % Double Excitation Contribution (+/-): 0.1140 % / 0.9473 % ||T1||/||T2|| : 9.6553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.698171 | | 7 2 | 1 1 | 3 | | 0.698171 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.038484 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.025304 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.038484 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.025304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1321 % Double Excitation Contribution (+/-): 0.4072 % / 98.4607 % ||T1||/||T2|| : 0.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | -0.057063 | | 8 1 | 1 2 | 2 | | 0.089437 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.690773 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.690773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.021280 Printed all double excitations greater than 0.198865 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= 0.353232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325008 8.843912 2 0.355669 9.678244 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= 0.355669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325000 8.843693 2 0.355659 9.677971 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.925909368666623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4539 % Double Excitation Contribution (+/-): 0.0889 % / 0.4572 % ||T1||/||T2|| : 13.4948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698389 | | 7 2 | 1 1 | 3 | | 0.698389 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003551 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003551 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004021 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004021 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005905 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005671 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005905 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005671 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003250 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006284 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006569 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010313 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008629 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004420 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007745 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003304 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003304 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004420 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003250 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006715 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010313 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004115 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008629 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006284 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006569 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007745 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005258 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003775 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005258 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003775 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003967 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004674 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005756 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011389 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003218 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004604 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003251 | | 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003160 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003842 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003940 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005439 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003274 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003765 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003992 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006791 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003030 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002981 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003283 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.003015 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006095 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003429 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004147 | | 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003011 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.002963 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005978 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004543 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003954 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.006144 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004388 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004348 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003568 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014294 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003336 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004388 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011080 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003128 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004978 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003836 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003967 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004674 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005756 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003218 | | 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003160 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003251 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006791 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003842 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003940 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011389 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005439 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003274 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003765 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003992 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002981 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003030 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004604 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003283 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.002963 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.003015 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006095 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004543 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003128 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003836 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005978 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003568 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014294 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003336 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004388 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003954 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.006144 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004388 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011080 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003429 | | 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003011 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004147 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004348 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004978 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005162 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003657 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003983 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010308 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004216 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003050 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.003996 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007052 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005522 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008119 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005638 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003684 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003722 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004851 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006595 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004121 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005823 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003331 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006533 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005125 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004216 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004851 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006595 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005162 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003050 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.003996 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007052 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006715 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004115 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005125 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004121 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003331 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005823 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003657 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003983 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005522 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008119 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003684 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003722 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010308 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006533 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9643 % Double Excitation Contribution (+/-): 0.1130 % / 0.9227 % ||T1||/||T2|| : 9.7753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.698199 | | 7 2 | 1 1 | 3 | | 0.698199 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.037185 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.025025 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.037185 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.025025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020354 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325100 8.846425 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325100 8.846416 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.956468449222712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4539 % Double Excitation Contribution (+/-): 0.0889 % / 0.4572 % ||T1||/||T2|| : 13.4948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698389 | | 7 2 | 1 1 | 3 | | 0.698389 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003551 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003551 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004021 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004021 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005905 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005671 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005905 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005671 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003250 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006284 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006569 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010313 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008629 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004420 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007745 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003304 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003304 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004420 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003250 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006715 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010313 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004115 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008629 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006284 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006569 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007745 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005258 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003775 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005258 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003775 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003967 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004674 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005756 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011389 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003218 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004604 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003251 | | 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003160 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003842 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003940 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005439 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003274 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003765 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003992 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006791 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003030 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002981 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003283 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.003015 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006095 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003429 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004147 | | 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003011 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.002963 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005978 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004543 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003954 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.006144 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004388 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004348 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003568 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014294 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003336 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004388 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011080 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003128 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004978 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003836 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003967 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004674 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005756 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003218 | | 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003160 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003251 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006791 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003842 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003940 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011389 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005439 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003274 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003765 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003992 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002981 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003030 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004604 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003283 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.002963 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.003015 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006095 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004543 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003128 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003836 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005978 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003568 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014294 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003336 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004388 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003954 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.006144 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004388 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011080 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003429 | | 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003011 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004147 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004348 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004978 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005162 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003657 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003983 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010308 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004216 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003050 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.003996 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007052 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005522 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008119 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005638 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003684 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003722 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004851 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006595 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004121 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005823 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003331 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006533 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005125 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004216 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004851 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006595 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005162 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003050 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.003996 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007052 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006715 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004115 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005125 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004121 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003331 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005823 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003657 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003983 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005522 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008119 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003684 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003722 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010308 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006533 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002956 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9523427046 Total MP2 energy: -109.2669609904 Total CC2 energy: -109.2724831025 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9394457 | 25.56362 | 206184.505 | 93.16 | | ^1Ag | 2 | 1.0095179 | 27.47038 | 221563.572 | 95.98 | | ^1Ag | 3 | 1.0552204 | 28.71401 | 231594.096 | 93.79 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8815952 | 23.98943 | 193487.787 | 98.76 | | ^3Ag | 2 | 0.9693061 | 26.37616 | 212738.092 | 98.73 | | ^3Ag | 3 | 0.9937431 | 27.04112 | 218101.393 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5310644 | 14.45100 | 116555.172 | 92.72 | | ^1B3u | 2 | 1.0141096 | 27.59533 | 222571.330 | 94.38 | | ^1B3u | 3 | 1.0637397 | 28.94583 | 233463.874 | 98.16 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4278975 | 11.64368 | 93912.637 | 98.50 | | ^3B3u | 2 | 0.9894317 | 26.92381 | 217155.161 | 98.39 | | ^3B3u | 3 | 1.0213809 | 27.79319 | 224167.190 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5310644 | 14.45100 | 116555.172 | 92.72 | | ^1B2u | 2 | 1.0141096 | 27.59533 | 222571.330 | 94.38 | | ^1B2u | 3 | 1.0637397 | 28.94583 | 233463.874 | 98.16 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4278975 | 11.64368 | 93912.637 | 98.50 | | ^3B2u | 2 | 0.9894317 | 26.92381 | 217155.161 | 98.39 | | ^3B2u | 3 | 1.0213809 | 27.79319 | 224167.190 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0678047 | 29.05644 | 234356.041 | 95.19 | | ^1B1g | 2 | 1.0713893 | 29.15399 | 235142.765 | 95.70 | | ^1B1g | 3 | 1.5216022 | 41.40490 | 333953.069 | 5.83 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0477277 | 28.51012 | 229949.654 | 98.90 | | ^3B1g | 2 | 1.0714995 | 29.15698 | 235166.952 | 98.69 | | ^3B1g | 3 | 1.5239654 | 41.46921 | 334471.747 | 18.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4015553 | 10.92688 | 88131.199 | 98.12 | | ^1B1u | 2 | 0.6108924 | 16.62323 | 134075.388 | 97.86 | | ^1B1u | 3 | 0.8106688 | 22.05942 | 177921.225 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2945610 | 8.01541 | 64648.669 | 99.59 | | ^3B1u | 2 | 0.3395466 | 9.23953 | 74521.872 | 99.57 | | ^3B1u | 3 | 0.7596042 | 20.66988 | 166713.840 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3489671 | 9.49588 | 76589.434 | 95.62 | | ^1B2g | 2 | 0.8778457 | 23.88740 | 192664.864 | 97.24 | | ^1B2g | 3 | 1.0742702 | 29.23238 | 235775.056 | 89.18 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2981660 | 8.11351 | 65439.866 | 98.91 | | ^3B2g | 2 | 0.8382633 | 22.81030 | 183977.524 | 99.31 | | ^3B2g | 3 | 1.0423550 | 28.36392 | 228770.471 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3489671 | 9.49588 | 76589.434 | 95.62 | | ^1B3g | 2 | 0.8778457 | 23.88740 | 192664.864 | 97.24 | | ^1B3g | 3 | 1.0742702 | 29.23238 | 235775.056 | 89.18 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2981660 | 8.11351 | 65439.866 | 98.91 | | ^3B3g | 2 | 0.8382633 | 22.81030 | 183977.524 | 99.31 | | ^3B3g | 3 | 1.0423550 | 28.36392 | 228770.471 | 98.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3804511 | 10.35260 | 83499.368 | 98.51 | | ^1Au | 2 | 0.4015548 | 10.92686 | 88131.085 | 98.12 | | ^1Au | 3 | 1.2335900 | 33.56769 | 270741.702 | 94.39 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3395468 | 9.23954 | 74521.906 | 99.57 | | ^3Au | 2 | 0.3771133 | 10.26177 | 82766.802 | 99.42 | | ^3Au | 3 | 1.2197802 | 33.19191 | 267710.803 | 98.64 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3330373673 2 ^1Ag -108.2629651794 3 ^1Ag -108.2172627499 1 ^3Ag -108.3908878683 2 ^3Ag -108.3031770235 3 ^3Ag -108.2787400290 1 ^1B3u -108.7414186593 2 ^1B3u -108.2583734970 3 ^1B3u -108.2087434127 1 ^3B3u -108.8445856414 2 ^3B3u -108.2830513801 3 ^3B3u -108.2511022247 1 ^1B2u -108.7414186593 2 ^1B2u -108.2583734970 3 ^1B2u -108.2087434127 1 ^3B2u -108.8445856414 2 ^3B2u -108.2830513801 3 ^3B2u -108.2511022247 1 ^1B1g -108.2046783993 2 ^1B1g -108.2010938242 3 ^1B1g -107.7508809472 1 ^3B1g -108.2247553765 2 ^3B1g -108.2009836172 3 ^3B1g -107.7485176764 1 ^1B1u -108.8709278092 2 ^1B1u -108.6615906799 3 ^1B1u -108.4618143455 1 ^3B1u -108.9779220910 2 ^3B1u -108.9329364684 3 ^3B1u -108.5128789491 1 ^1B2g -108.9235159624 2 ^1B2g -108.3946373816 3 ^1B2g -108.1982128952 1 ^3B2g -108.9743171331 2 ^3B2g -108.4342198169 3 ^3B2g -108.2301281315 1 ^1B3g -108.9235159624 2 ^1B3g -108.3946373816 3 ^1B3g -108.1982128952 1 ^3B3g -108.9743171331 2 ^3B3g -108.4342198169 3 ^3B3g -108.2301281315 1 ^1Au -108.8920319868 2 ^1Au -108.8709283272 3 ^1Au -108.0388931297 1 ^3Au -108.9329363136 2 ^3Au -108.8953698024 3 ^3Au -108.0527029214 Total SCF energy: -108.9523427046 Total RSTAR energy: -109.2724831025 Total CCSD energy: -109.2683248221 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7245564 | 19.71618 | 159021.744 | 1.06 | | ^1Ag | 2 | 0.8106582 | 22.05913 | 177918.909 | 4.13 | | ^1Ag | 3 | 0.9032643 | 24.57907 | 198243.600 | 7.76 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8757215 | 23.82959 | 192198.649 | 97.89 | | ^3Ag | 2 | 0.9158522 | 24.92160 | 201006.311 | 45.45 | | ^3Ag | 3 | 0.9699389 | 26.39338 | 212876.980 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5106235 | 13.89477 | 112068.907 | 83.55 | | ^1B3u | 2 | 0.8054682 | 21.91791 | 176779.838 | 9.73 | | ^1B3u | 3 | 0.8674400 | 23.60424 | 190381.077 | 2.11 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4211031 | 11.45880 | 92421.436 | 97.89 | | ^3B3u | 2 | 0.7224483 | 19.65882 | 158559.082 | 2.45 | | ^3B3u | 3 | 0.7936626 | 21.59666 | 174188.797 | 3.73 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5106235 | 13.89477 | 112068.907 | 83.55 | | ^1B2u | 2 | 0.8054682 | 21.91791 | 176779.838 | 9.73 | | ^1B2u | 3 | 0.8674400 | 23.60424 | 190381.077 | 2.11 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4211031 | 11.45880 | 92421.436 | 97.89 | | ^3B2u | 2 | 0.7224483 | 19.65882 | 158559.082 | 2.45 | | ^3B2u | 3 | 0.7936626 | 21.59666 | 174188.797 | 3.73 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7908642 | 21.52051 | 173574.628 | 0.26 | | ^1B1g | 2 | 0.7958770 | 21.65692 | 174674.811 | 0.00 | | ^1B1g | 3 | 0.8783979 | 23.90242 | 192786.062 | 1.19 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7254162 | 19.73958 | 159210.454 | 0.40 | | ^3B1g | 2 | 0.7619666 | 20.73417 | 167232.339 | 0.00 | | ^3B1g | 3 | 0.7839018 | 21.33105 | 172046.552 | 1.52 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3882506 | 10.56484 | 85211.166 | 96.72 | | ^1B1u | 2 | 0.6133792 | 16.69090 | 134621.168 | 97.08 | | ^1B1u | 3 | 0.8142620 | 22.15720 | 178709.853 | 93.75 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2763921 | 7.52101 | 60661.045 | 99.51 | | ^3B1u | 2 | 0.3276421 | 8.91559 | 71909.128 | 99.47 | | ^3B1u | 3 | 0.7533055 | 20.49848 | 165331.437 | 97.03 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3469718 | 9.44158 | 76151.512 | 94.17 | | ^1B2g | 2 | 0.8549591 | 23.26462 | 187641.829 | 88.26 | | ^1B2g | 3 | 0.9099881 | 24.76204 | 199719.298 | 43.33 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2946327 | 8.01736 | 64664.402 | 98.78 | | ^3B2g | 2 | 0.8196808 | 22.30465 | 179899.130 | 97.66 | | ^3B2g | 3 | 0.8610739 | 23.43101 | 188983.872 | 26.93 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3469718 | 9.44158 | 76151.512 | 94.17 | | ^1B3g | 2 | 0.8549591 | 23.26462 | 187641.829 | 88.26 | | ^1B3g | 3 | 0.9099881 | 24.76204 | 199719.298 | 43.33 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2946327 | 8.01736 | 64664.402 | 98.78 | | ^3B3g | 2 | 0.8196808 | 22.30465 | 179899.130 | 97.66 | | ^3B3g | 3 | 0.8610739 | 23.43101 | 188983.872 | 26.93 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3719686 | 10.12178 | 81637.670 | 97.95 | | ^1Au | 2 | 0.3882501 | 10.56482 | 85211.036 | 96.72 | | ^1Au | 3 | 1.0328647 | 28.10568 | 226687.602 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3276416 | 8.91558 | 71909.022 | 99.47 | | ^3Au | 2 | 0.3617834 | 9.84463 | 79402.284 | 99.08 | | ^3Au | 3 | 0.8522901 | 23.19199 | 187056.063 | 1.45 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5437684360 2 ^1Ag -108.4576666187 3 ^1Ag -108.3650605085 1 ^3Ag -108.3926033340 2 ^3Ag -108.3524726718 3 ^3Ag -108.2983859244 1 ^1B3u -108.7577013066 2 ^1B3u -108.4628566083 3 ^1B3u -108.4008848005 1 ^3B3u -108.8472217703 2 ^3B3u -108.5458764824 3 ^3B3u -108.4746622598 1 ^1B2u -108.7577013066 2 ^1B2u -108.4628566083 3 ^1B2u -108.4008848005 1 ^3B2u -108.8472217703 2 ^3B2u -108.5458764824 3 ^3B2u -108.4746622598 1 ^1B1g -108.4774606193 2 ^1B1g -108.4724478156 3 ^1B1g -108.3899268837 1 ^3B1g -108.5429086114 2 ^3B1g -108.5063582152 3 ^3B1g -108.4844230433 1 ^1B1u -108.8800741786 2 ^1B1u -108.6549456441 3 ^1B1u -108.4540628132 1 ^3B1u -108.9919327613 2 ^3B1u -108.9406827249 3 ^3B1u -108.5150193620 1 ^1B2g -108.9213529987 2 ^1B2g -108.4133657316 3 ^1B2g -108.3583367342 1 ^3B2g -108.9736921258 2 ^3B2g -108.4486440685 3 ^3B2g -108.4072509377 1 ^1B3g -108.9213529987 2 ^1B3g -108.4133657316 3 ^1B3g -108.3583367342 1 ^3B3g -108.9736921258 2 ^3B3g -108.4486440685 3 ^3B3g -108.4072509377 1 ^1Au -108.8963562237 2 ^1Au -108.8800747698 3 ^1Au -108.2354601010 1 ^3Au -108.9406832050 2 ^3Au -108.9065413917 3 ^3Au -108.4160346821 Total SCF energy: -108.9523427046 Total RSTAR energy: -109.2683248221 Total CC3 energy: -109.2815682651 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6565723 | 17.86624 | 144100.972 | 0.67 | | ^1Ag | 2 | 0.7013841 | 19.08563 | 153936.005 | 0.36 | | ^1Ag | 3 | 0.7283589 | 19.81965 | 159856.304 | 1.37 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6604157 | 17.97083 | 144944.502 | 0.27 | | ^3Ag | 2 | 0.8341401 | 22.69811 | 183072.595 | 13.30 | | ^3Ag | 3 | 0.8725893 | 23.74436 | 191511.219 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5013176 | 13.64155 | 110026.500 | 75.40 | | ^1B3u | 2 | 0.7185075 | 19.55158 | 157694.174 | 15.31 | | ^1B3u | 3 | 0.7804460 | 21.23702 | 171288.105 | 1.55 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4198449 | 11.42456 | 92145.301 | 97.10 | | ^3B3u | 2 | 0.6386276 | 17.37794 | 140162.560 | 1.75 | | ^3B3u | 3 | 0.6958418 | 18.93482 | 152719.618 | 6.55 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5013176 | 13.64155 | 110026.500 | 75.40 | | ^1B2u | 2 | 0.7185075 | 19.55158 | 157694.174 | 15.31 | | ^1B2u | 3 | 0.7804460 | 21.23702 | 171288.105 | 1.55 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4198449 | 11.42456 | 92145.301 | 97.10 | | ^3B2u | 2 | 0.6386276 | 17.37794 | 140162.560 | 1.75 | | ^3B2u | 3 | 0.6958418 | 18.93482 | 152719.618 | 6.55 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7013844 | 19.08564 | 153936.086 | 0.19 | | ^1B1g | 2 | 0.7336316 | 19.96313 | 161013.530 | 0.00 | | ^1B1g | 3 | 0.8028377 | 21.84633 | 176202.515 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6604166 | 17.97085 | 144944.690 | 0.27 | | ^3B1g | 2 | 0.6701585 | 18.23594 | 147082.789 | 0.01 | | ^3B1g | 3 | 0.7143445 | 19.43830 | 156780.489 | 0.84 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3817578 | 10.38816 | 83786.149 | 96.42 | | ^1B1u | 2 | 0.5819890 | 15.83673 | 127731.810 | 96.82 | | ^1B1u | 3 | 0.8094344 | 22.02583 | 177650.322 | 91.59 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2761831 | 7.51533 | 60615.192 | 99.48 | | ^3B1u | 2 | 0.3251067 | 8.84660 | 71352.663 | 99.45 | | ^3B1u | 3 | 0.7420695 | 20.19274 | 162865.432 | 91.78 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3450508 | 9.38931 | 75729.887 | 93.00 | | ^1B2g | 2 | 0.8269866 | 22.50345 | 181502.574 | 49.30 | | ^1B2g | 3 | 0.8586810 | 23.36590 | 188458.693 | 66.82 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2930691 | 7.97482 | 64321.230 | 98.58 | | ^3B2g | 2 | 0.7789068 | 21.19513 | 170950.272 | 19.01 | | ^3B2g | 3 | 0.8080799 | 21.98897 | 177353.044 | 94.63 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3450508 | 9.38931 | 75729.887 | 93.00 | | ^1B3g | 2 | 0.8269866 | 22.50345 | 181502.574 | 49.30 | | ^1B3g | 3 | 0.8586810 | 23.36590 | 188458.693 | 66.82 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2930691 | 7.97482 | 64321.230 | 98.58 | | ^3B3g | 2 | 0.7789068 | 21.19513 | 170950.272 | 19.01 | | ^3B3g | 3 | 0.8080799 | 21.98897 | 177353.044 | 94.63 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3670620 | 9.98827 | 80560.801 | 97.96 | | ^1Au | 2 | 0.3817577 | 10.38816 | 83786.130 | 96.42 | | ^1Au | 3 | 0.9300753 | 25.30864 | 204127.931 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3250998 | 8.84642 | 71351.162 | 99.45 | | ^3Au | 2 | 0.3556589 | 9.67797 | 78058.104 | 98.96 | | ^3Au | 3 | 0.7713343 | 20.98907 | 169288.301 | 1.13 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6249959204 2 ^1Ag -108.5801842131 3 ^1Ag -108.5532093460 1 ^3Ag -108.6211525156 2 ^3Ag -108.4474281411 3 ^3Ag -108.4089789398 1 ^1B3u -108.7802506395 2 ^1B3u -108.5630607326 3 ^1B3u -108.5011222272 1 ^3B3u -108.8617233772 2 ^3B3u -108.6429406469 3 ^3B3u -108.5857264806 1 ^1B2u -108.7802506395 2 ^1B2u -108.5630607326 3 ^1B2u -108.5011222272 1 ^3B2u -108.8617233772 2 ^3B2u -108.6429406469 3 ^3B2u -108.5857264806 1 ^1B1g -108.5801838448 2 ^1B1g -108.5479366345 3 ^1B1g -108.4787305253 1 ^3B1g -108.6211516563 2 ^3B1g -108.6114097604 3 ^3B1g -108.5672237873 1 ^1B1u -108.8998104762 2 ^1B1u -108.6995793105 3 ^1B1u -108.4721338323 1 ^3B1u -109.0053851251 2 ^3B1u -108.9564616092 3 ^3B1u -108.5394987510 1 ^1B2g -108.9365175068 2 ^1B2g -108.4545816816 3 ^1B2g -108.4228872709 1 ^3B2g -108.9884991740 2 ^3B2g -108.5026615065 3 ^3B2g -108.4734883321 1 ^1B3g -108.9365175068 2 ^1B3g -108.4545816816 3 ^1B3g -108.4228872709 1 ^3B3g -108.9884991740 2 ^3B3g -108.5026615065 3 ^3B3g -108.4734883321 1 ^1Au -108.9145062431 2 ^1Au -108.8998105643 3 ^1Au -108.3514929681 1 ^3Au -108.9564684492 2 ^3Au -108.9259093687 3 ^3Au -108.5102340062 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1371.215 259.601 Date and time (Linux) : Wed Oct 9 09:12:33 2019 Host name : nazare024.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 51 seconds Total wall time used in DALTON: 4 minutes 20 seconds Date and time (Linux) : Wed Oct 9 09:12:33 2019 Host name : nazare024.cluster