************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:37:01 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.300 ******************************************************************* *********** 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-pVTZ" 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 1.65000000 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 1.6500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000 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: 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 21.351261 0.000000 1.000000 0.000000 IC 21.351261 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 23669.75 MHz ( 0.789538 cm-1) @ Nuclear repulsion energy : 14.848484848485 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 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: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.36 seconds Total CPU time used in HERMIT: 0.38 seconds Total wall time used in HERMIT: 0.10 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 -15.668557 -1.133329 -0.547862 Huckel EHT eigenvalues for symmetry : 2 -0.565228 Huckel EHT eigenvalues for symmetry : 3 -0.565228 Huckel EHT eigenvalues for symmetry : 5 -15.669023 -0.884618 -0.374211 Huckel EHT eigenvalues for symmetry : 6 -0.452172 Huckel EHT eigenvalues for symmetry : 7 -0.452172 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:37:01 2019 Host name : nazare079.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 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.419049478 1.38D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009201 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.510704948 2.30D-01 -9.17D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012417 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.513975812 5.73D-02 -3.27D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011694 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.514355449 1.16D-02 -3.80D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011306 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.514372854 1.57D-03 -1.74D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011270 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.514373146 4.10D-04 -2.93D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011252 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.514373161 5.66D-05 -1.45D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011257 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.514373161 6.89D-06 -4.00D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011257 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.514373161 6.30D-07 -5.73D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.514373161378 6.30D-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 -15.81439435 -1.15308536 -0.53366470 0.38436514 0.61766750 1.12988455 1.47714038 1.78335062 2.64544853 3.84390236 4.03421464 4.71054986 5.15944741 5.82777298 8.03546810 11.53728741 2 B3u -0.44264228 0.57151635 1.07103734 2.54700587 3.90025818 4.15079817 4.78827749 5.46542502 3 B2u -0.44264228 0.57151635 1.07103734 2.54700587 3.90025818 4.15079817 4.78827749 5.46542502 4 B1g 1.12988455 4.03421464 4.71054986 5 B1u -15.81394250 -0.94026755 0.12593367 0.48334602 0.76785439 1.32054171 1.88073667 1.95210627 3.48507453 4.31094739 4.81912762 4.88532904 5.57887989 7.33176743 8.71438995 11.77396531 6 B2g -0.05291295 0.64744813 1.65946734 2.74435470 4.18450969 4.56021701 5.23438246 5.68541111 7 B3g -0.05291295 0.64744813 1.65946734 2.74435470 4.18450969 4.56021701 5.23438246 5.68541111 8 Au 1.32054171 4.31094739 4.81912762 E(LUMO) : -0.05291295 au (symmetry 6) - E(HOMO) : -0.44264228 au (symmetry 3) ------------------------------------------ gap : 0.38972934 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.154 0.030 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.514373161378 @ Nuclear repulsion: 14.848484848485 @ Electronic energy: -123.362858009863 @ Final gradient norm: 0.000000630069 Date and time (Linux) : Wed Oct 9 08:37:01 2019 Host name : nazare079.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 0.7048 -0.0042 0.0031 -0.0226 -0.0108 0.0000 0.0191 2 N :s -0.0100 0.6661 0.1745 0.2392 -0.0378 0.0000 0.1958 3 N :s 0.0025 0.0081 -0.0002 0.5753 -0.0962 -0.0000 0.1711 4 N :s 0.0005 -0.0553 0.0773 -2.3265 0.1520 -0.0000 -0.5804 5 N :pz -0.0026 -0.0848 0.6437 0.0610 -0.0032 -0.0000 -0.1517 6 N :pz 0.0017 -0.0122 0.0009 0.0809 1.2146 0.0000 -0.5558 7 N :pz 0.0006 0.0110 -0.0073 -0.1424 -1.0034 0.0000 0.4760 8 N :dxx 0.0008 -0.0002 0.0016 0.0641 -0.0065 0.0083 0.0228 9 N :dyy 0.0008 -0.0002 0.0016 0.0641 -0.0065 -0.0083 0.0228 10 N :dzz 0.0008 0.0031 -0.0047 0.0644 -0.0150 0.0000 0.0005 11 N :dxx 0.0014 -0.0010 0.0002 0.4142 -0.0467 -0.3443 0.3259 12 N :dyy 0.0014 -0.0010 0.0002 0.4142 -0.0467 0.3443 0.3259 13 N :dzz 0.0015 0.0098 -0.0199 0.4280 -0.1354 -0.0000 -0.2614 14 N :fxxz 0.0000 0.0013 -0.0006 -0.0076 -0.0778 0.0064 0.0436 15 N :fyyz 0.0000 0.0013 -0.0006 -0.0076 -0.0778 -0.0064 0.0436 16 N :fzzz -0.0000 -0.0002 0.0008 -0.0039 -0.0831 -0.0000 0.0294 Orbital 8 9 10 11 12 13 1 N :s -0.5534 0.0498 0.2701 -0.0000 -0.0000 -0.1216 2 N :s -2.7419 0.1208 0.8740 -0.0000 -0.0000 -0.3530 3 N :s 0.9493 0.0014 -0.3536 0.0000 0.0000 0.2544 4 N :s -1.0274 -0.0551 -0.1337 0.0000 0.0000 -0.1285 5 N :pz -0.0304 3.1496 -0.3969 0.0000 0.0000 0.5965 6 N :pz 0.1310 -4.7479 1.4117 -0.0000 -0.0000 -2.6573 7 N :pz 0.0402 -0.2523 -0.1193 0.0000 0.0000 0.2660 8 N :dxx 0.1331 -0.0074 -0.1204 -0.0302 -0.4100 -0.1914 9 N :dyy 0.1331 -0.0074 -0.1204 0.0302 0.4100 -0.1914 10 N :dzz 0.1397 0.0000 0.0465 -0.0000 0.0000 0.4688 11 N :dxx 0.8382 0.0794 -0.0803 -0.0058 0.1966 0.2510 12 N :dyy 0.8382 0.0794 -0.0803 0.0058 -0.1966 0.2510 13 N :dzz 0.7383 -0.0941 -0.1619 -0.0000 0.0000 -0.1837 14 N :fxxz -0.0198 0.3095 0.0817 -0.3474 0.0330 0.3009 15 N :fyyz -0.0198 0.3095 0.0817 0.3474 -0.0330 0.3009 16 N :fzzz -0.0027 0.3207 -0.3307 0.0000 0.0000 0.3550 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6233 -0.1861 0.1837 -3.0927 -0.3600 0.0000 0.1092 2 N :px -0.0323 -1.0966 -0.0989 4.7686 0.5343 0.0000 -0.3334 3 N :px 0.0636 0.8958 0.0041 0.3999 0.0345 0.0000 -0.0222 4 N :dxz -0.0044 -0.0025 -0.0018 0.0043 0.0019 -0.0000 0.8241 5 N :dxz -0.0273 0.0465 0.6200 0.0687 -0.0716 0.0000 -0.3778 6 N :fxxx 0.0019 0.0771 0.0074 -0.3379 0.0784 -0.1442 0.0406 7 N :fxyy 0.0019 0.0771 0.0074 -0.3379 0.0784 0.4325 0.0406 8 N :fxzz 0.0046 0.0739 0.0018 -0.3043 -0.4577 0.0000 0.0213 Orbital 8 1 N :px -0.8602 2 N :px 4.8772 3 N :px -0.2490 4 N :dxz 0.0312 5 N :dxz 0.0150 6 N :fxxx -0.6840 7 N :fxyy -0.6840 8 N :fxzz -0.7227 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6233 -0.1861 0.1837 -3.0927 -0.3600 0.0000 0.1092 2 N :py -0.0323 -1.0966 -0.0989 4.7686 0.5343 -0.0000 -0.3334 3 N :py 0.0636 0.8958 0.0041 0.3999 0.0345 0.0000 -0.0222 4 N :dyz -0.0044 -0.0025 -0.0018 0.0043 0.0019 -0.0000 0.8241 5 N :dyz -0.0273 0.0465 0.6200 0.0687 -0.0716 0.0000 -0.3778 6 N :fxxy 0.0019 0.0771 0.0074 -0.3379 0.0784 0.4325 0.0406 7 N :fyyy 0.0019 0.0771 0.0074 -0.3379 0.0784 -0.1442 0.0406 8 N :fyzz 0.0046 0.0739 0.0018 -0.3043 -0.4577 0.0000 0.0213 Orbital 8 1 N :py -0.8602 2 N :py 4.8772 3 N :py -0.2490 4 N :dyz 0.0312 5 N :dyz 0.0150 6 N :fxxy -0.6840 7 N :fyyy -0.6840 8 N :fyzz -0.7227 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0166 0.0605 0.8201 2 N :dxy 0.6885 0.0117 -0.3931 3 N :fxyz -0.0128 0.6948 -0.0661 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7048 -0.0004 0.0107 0.0356 -0.1550 -0.0000 0.4026 2 N :s -0.0106 0.7273 -0.2595 -0.0479 -0.7259 -0.0000 2.0983 3 N :s 0.0028 0.0161 -0.0422 -0.4825 -0.6290 -0.0000 -1.1237 4 N :s -0.0007 -0.0310 -0.2383 1.9310 5.4619 0.0000 3.8591 5 N :pz -0.0033 0.1490 0.7317 -0.3455 0.1164 -0.0000 0.1628 6 N :pz 0.0035 -0.0086 -0.1165 -0.4112 0.7027 0.0000 -0.1198 7 N :pz 0.0016 -0.0125 0.4443 0.6847 -2.5398 -0.0000 -1.2548 8 N :dxx 0.0008 0.0021 -0.0086 -0.0569 -0.0458 0.0044 -0.1407 9 N :dyy 0.0008 0.0021 -0.0086 -0.0569 -0.0458 -0.0044 -0.1407 10 N :dzz 0.0009 0.0001 0.0009 -0.0468 -0.0690 0.0000 -0.1346 11 N :dxx 0.0017 0.0046 -0.0252 -0.3280 -0.5281 -0.3703 -1.1090 12 N :dyy 0.0017 0.0046 -0.0252 -0.3280 -0.5281 0.3703 -1.1090 13 N :dzz 0.0012 0.0013 -0.0201 -0.4383 -0.4619 -0.0000 -0.7112 14 N :fxxz -0.0002 0.0004 0.0082 0.0220 -0.0402 -0.0052 0.0089 15 N :fyyz -0.0002 0.0004 0.0082 0.0220 -0.0402 0.0052 0.0089 16 N :fzzz -0.0001 0.0006 0.0074 0.0321 -0.0422 -0.0000 0.0199 Orbital 8 9 10 11 12 1 N :s -0.3621 -0.0141 0.0000 -0.0000 -0.0645 2 N :s -1.5263 -0.2222 0.0000 -0.0000 -0.2849 3 N :s 0.1388 0.0996 0.0000 0.0000 0.2879 4 N :s 2.7972 -0.4414 -0.0000 0.0000 -1.5592 5 N :pz -0.9705 2.7818 0.0000 0.0000 0.3315 6 N :pz 1.0577 -4.2171 -0.0000 -0.0000 -0.2590 7 N :pz -1.5402 -0.5728 0.0000 -0.0000 0.6646 8 N :dxx 0.0450 -0.0085 -0.0771 -0.4104 -0.1819 9 N :dyy 0.0450 -0.0085 0.0771 0.4104 -0.1819 10 N :dzz 0.0199 0.0211 -0.0000 -0.0000 0.4870 11 N :dxx -0.1775 0.0957 0.0203 0.2279 0.3606 12 N :dyy -0.1775 0.0957 -0.0203 -0.2279 0.3606 13 N :dzz 0.8126 0.5477 0.0000 0.0000 -0.1205 14 N :fxxz -0.0696 0.1218 0.3512 -0.0752 0.0999 15 N :fyyz -0.0696 0.1218 -0.3512 0.0752 0.0999 16 N :fzzz -0.0742 0.2978 0.0000 0.0000 -0.0822 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7019 -0.1677 -0.1696 -3.1910 -0.0000 -0.2034 -0.0465 2 N :px -0.0820 -1.1151 0.3528 4.9172 0.0000 -0.0712 1.0096 3 N :px 0.1576 1.2773 -0.3995 0.2089 0.0000 0.0429 -0.3355 4 N :dxz 0.0023 0.0076 -0.0032 0.0061 -0.0000 -0.5030 -0.6946 5 N :dxz 0.0110 0.0034 0.9106 -0.0462 0.0000 0.1955 0.6441 6 N :fxxx 0.0061 0.0748 -0.0265 -0.3203 -0.1445 -0.0419 -0.0863 7 N :fxyy 0.0061 0.0748 -0.0265 -0.3203 0.4336 -0.0419 -0.0863 8 N :fxzz 0.0044 0.0781 -0.0033 -0.3611 -0.0000 0.3997 -0.4584 Orbital 8 1 N :px -1.2797 2 N :px 5.5602 3 N :px -0.2822 4 N :dxz 0.1359 5 N :dxz -0.2117 6 N :fxxx -0.7704 7 N :fxyy -0.7704 8 N :fxzz -0.5735 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7019 -0.1677 -0.1696 -3.1910 -0.0000 -0.2034 -0.0465 2 N :py -0.0820 -1.1151 0.3528 4.9172 -0.0000 -0.0712 1.0096 3 N :py 0.1576 1.2773 -0.3995 0.2089 0.0000 0.0429 -0.3355 4 N :dyz 0.0023 0.0076 -0.0032 0.0061 -0.0000 -0.5030 -0.6946 5 N :dyz 0.0110 0.0034 0.9106 -0.0462 0.0000 0.1955 0.6441 6 N :fxxy 0.0061 0.0748 -0.0265 -0.3203 0.4336 -0.0419 -0.0863 7 N :fyyy 0.0061 0.0748 -0.0265 -0.3203 -0.1445 -0.0419 -0.0863 8 N :fyzz 0.0044 0.0781 -0.0033 -0.3611 0.0000 0.3997 -0.4584 Orbital 8 1 N :py -1.2797 2 N :py 5.5602 3 N :py -0.2822 4 N :dyz 0.1359 5 N :dyz -0.2117 6 N :fxxy -0.7704 7 N :fyyy -0.7704 8 N :fyzz -0.5735 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0088 -0.1543 0.8208 2 N :dxy 0.7406 0.0407 -0.4559 3 N :fxyz 0.0104 0.7023 0.1503 Total CPU time used in SIRIUS : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:37:01 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -109.2311303370695583 Iter. 1: Coupled cluster CC2 energy : -109.2261223175455314 Iter. 2: Coupled cluster CC2 energy : -109.2808341807981520 Iter. 3: Coupled cluster CC2 energy : -109.3017789823312143 Iter. 4: Coupled cluster CC2 energy : -109.3027968308011708 Iter. 5: Coupled cluster CC2 energy : -109.3031227895040018 Iter. 6: Coupled cluster CC2 energy : -109.3030658573669598 Iter. 7: Coupled cluster CC2 energy : -109.3030788303018426 Iter. 8: Coupled cluster CC2 energy : -109.3030867979653777 Iter. 9: Coupled cluster CC2 energy : -109.3030840857943389 Iter. 10: Coupled cluster CC2 energy : -109.3030848972861264 Iter. 11: Coupled cluster CC2 energy : -109.3030846024693830 Iter. 12: Coupled cluster CC2 energy : -109.3030846156556777 Iter. 13: Coupled cluster CC2 energy : -109.3030846144173580 CC2 energy converged to within 0.10D-07 is -109.303084614417 Final 2-norm of the CC vector function: 8.63831900D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5143731614 Total MP2 energy: -109.2311303371 Total CC2 energy: -109.3030846144 +--------------------------------------------+ ! 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: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5668043421 15.4235307253 2 0.6247034893 16.9990466642 3 0.6510361887 17.7155958645 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.736280272296341 @@ 1 2 -108.678381125133882 @@ 1 3 -108.652048425746045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4060 % Double Excitation Contribution : 21.5940 % ||T1||/||T2|| : 1.9055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.865076 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 7039 | -0.115980 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | -0.129322 | | 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | -0.141173 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.215019 | | 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | -0.141173 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.215019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.177094 Printed all double excitations greater than 0.092939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1929 % Double Excitation Contribution : 19.8071 % ||T1||/||T2|| : 2.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.803105 | | 2 2 | 1 1 | 40 | | -0.227999 | | 3 3 | 1 1 | 47 | | -0.227998 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.152566 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.261279 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.101456 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.152567 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.101454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.179101 Printed all double excitations greater than 0.089010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3522 % Double Excitation Contribution : 38.6478 % ||T1||/||T2|| : 1.2599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.591337 | | 2 2 | 1 1 | 40 | | 0.314803 | | 3 3 | 1 1 | 47 | | 0.314804 | | 5 5 | 2 2 | 69 | | -0.166352 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.251689 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.430371 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.251688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.156655 Printed all double excitations greater than 0.124335 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5198640901 14.1462214939 2 0.6159829638 16.7617490943 3 0.6784008964 18.4602274416 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.783220524272863 @@ 1 2 -108.687101650635782 @@ 1 3 -108.624683717969930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9664 % Double Excitation Contribution (+/-): 1.9874 % / 4.0463 % ||T1||/||T2|| : 3.9464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.938010 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (+) 7536 | 0.049220 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.072970 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.075320 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.095762 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (+) 7908 | 0.049220 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.072970 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.075320 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.095762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.193873 Printed all double excitations greater than 0.049127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3019 % Double Excitation Contribution (+/-): 1.6004 % / 2.0977 % ||T1||/||T2|| : 5.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.931796 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.038952 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | 0.042148 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | 0.042148 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 7551 | -0.050574 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | -0.049770 | | 7 5 3 1 | 1 2 1 3 | 51 30 | (+) 7923 | -0.050574 | | 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | -0.049770 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.045055 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.049138 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.055874 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.055874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2921 % Double Excitation Contribution (+/-): 21.0657 % / 1.6421 % ||T1||/||T2|| : 1.8449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.234411 | | 2 2 | 1 1 | 40 | | -0.580307 | | 3 3 | 1 1 | 47 | | -0.580307 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.443483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.175832 Printed all double excitations greater than 0.095306 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4513374334 12.2815163075 2 0.6696420747 18.2218877786 3 0.7292945164 19.8451132873 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.851747181057036 @@ 2 2 -108.633442539689170 @@ 2 3 -108.573790098043318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6880 % Double Excitation Contribution : 27.3120 % ||T1||/||T2|| : 1.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | -0.823620 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | -0.146827 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.288112 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.240023 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | -0.193687 | | 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | -0.146209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.170514 Printed all double excitations greater than 0.104522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0725 % Double Excitation Contribution : 6.9275 % ||T1||/||T2|| : 3.6654 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 | 22 | | 0.962716 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.061982 | | 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | 0.053719 | | 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | 0.115436 | | 8 5 3 1 | 1 11 1 3 | 39 39 | 7959 | 0.079586 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.124637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.192948 Printed all double excitations greater than 0.052640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9939 % Double Excitation Contribution : 19.0061 % ||T1||/||T2|| : 2.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.822588 | | 6 5 | 1 2 | 46 | | -0.336963 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.230992 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.203912 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | -0.123340 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | -0.098968 | | 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | -0.106581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.179993 Printed all double excitations greater than 0.087192 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4044147454 11.0046850159 2 0.6491190642 17.6634282547 3 0.7076341749 19.2557054126 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.898669869066737 @@ 2 2 -108.653965550190122 @@ 2 3 -108.595450439544265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4872 % Double Excitation Contribution (+/-): 1.6350 % / 4.8777 % ||T1||/||T2|| : 3.7887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | -0.953231 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (+) 6553 | -0.053294 | | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | 0.078989 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.091657 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.088768 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.111289 | | 8 5 3 1 | 3 13 1 1 | 41 13 | (-) 6531 | 0.056035 | | 2 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | 0.054708 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.070003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.193378 Printed all double excitations greater than 0.051040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7702 % Double Excitation Contribution (+/-): 0.7137 % / 1.5162 % ||T1||/||T2|| : 6.6217 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 | 22 | | 0.974162 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | 0.049940 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | -0.054508 | | 8 5 3 1 | 1 11 1 3 | 39 39 | (+) 7959 | 0.035287 | | 8 5 3 1 | 1 11 1 3 | 39 39 | (-) 7959 | -0.037425 | | 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | -0.050013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4976 % Double Excitation Contribution (+/-): 2.6748 % / 7.8276 % ||T1||/||T2|| : 2.9192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.877492 | | 6 5 | 1 2 | 46 | | 0.265136 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.193233 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.137005 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.138286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.189206 Printed all double excitations greater than 0.064815 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4513385649 12.2815470975 2 0.6696417120 18.2218779077 3 0.7292936952 19.8450909417 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.851746049544374 @@ 3 2 -108.633442902437849 @@ 3 3 -108.573790919227250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6877 % Double Excitation Contribution : 27.3123 % ||T1||/||T2|| : 1.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.823618 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.193687 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.240018 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.288125 | | 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.146823 | | 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.146210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.170514 Printed all double excitations greater than 0.104522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0724 % Double Excitation Contribution : 6.9276 % ||T1||/||T2|| : 3.6654 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 | 25 | | 0.962716 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.061984 | | 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | 0.053719 | | 7 6 1 2 | 8 2 2 1 | 16 44 | 8211 | 0.079595 | | 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | 0.115437 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.124638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.192948 Printed all double excitations greater than 0.052641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9942 % Double Excitation Contribution : 19.0058 % ||T1||/||T2|| : 2.0644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.822586 | | 7 5 | 1 2 | 46 | | 0.336971 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.098970 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.203909 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.230979 | | 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.106576 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.123335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.179994 Printed all double excitations greater than 0.087191 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4044147480 11.0046850882 2 0.6491173440 17.6633814447 3 0.7076342823 19.2557083369 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.898669866411907 @@ 3 2 -108.653967270427444 @@ 3 3 -108.595450332078713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4873 % Double Excitation Contribution (+/-): 1.6350 % / 4.8777 % ||T1||/||T2|| : 3.7888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.953232 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.054705 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.111288 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.091653 | | 5 5 3 1 | 14 13 1 1 | 41 13 | (-) 6531 | -0.056035 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.078984 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.070011 | | 8 6 1 1 | 2 1 3 3 | 8 17 | (+) 10954 | -0.053293 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.088767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.193378 Printed all double excitations greater than 0.051040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7698 % Double Excitation Contribution (+/-): 0.7138 % / 1.5164 % ||T1||/||T2|| : 6.6211 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 | 25 | | 0.974160 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 8 2 2 1 | 16 44 | (+) 8211 | 0.035293 | | 7 6 1 2 | 8 2 2 1 | 16 44 | (-) 8211 | -0.037431 | | 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | -0.054515 | | 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | -0.050020 | | 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | -0.049947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4979 % Double Excitation Contribution (+/-): 2.6751 % / 7.8269 % ||T1||/||T2|| : 2.9192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.877497 | | 7 5 | 1 2 | 46 | | 0.265146 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.138274 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.193229 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.137018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.189207 Printed all double excitations greater than 0.064814 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6726590586 18.3039840860 2 0.6813581758 18.5406991056 3 0.7788895167 21.1946618966 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.630425555813517 @@ 4 2 -108.621726438643577 @@ 4 3 -108.524195097697913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.6906 % Double Excitation Contribution : 64.3094 % ||T1||/||T2|| : 0.7450 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 | 17 | | 0.413254 | | 3 2 | 1 1 | 10 | | 0.413264 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.413304 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.358121 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.413295 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.358112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.119483 Printed all double excitations greater than 0.160386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4544 % Double Excitation Contribution : 64.5456 % ||T1||/||T2|| : 0.7411 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 | 17 | | -0.411826 | | 3 2 | 1 1 | 10 | | 0.411814 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.388121 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.388122 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.388134 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.388134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.119087 Printed all double excitations greater than 0.160680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0153 % Double Excitation Contribution : 99.9847 % ||T1||/||T2|| : 0.0124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.008743 | | 3 2 | 5 1 | 14 | | 0.008743 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.499971 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.499941 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.499964 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.499969 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002473 Printed all double excitations greater than 0.199985 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6802499030 18.5105414702 2 0.6814422459 18.5429867699 3 0.7793201266 21.2063793868 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.622834711386872 @@ 4 2 -108.621642368522330 @@ 4 3 -108.523764487843550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0313 % Double Excitation Contribution (+/-): 0.9662 % / 31.0025 % ||T1||/||T2|| : 1.4588 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 | 17 | | 0.570585 | | 3 2 | 1 1 | 10 | | -0.570575 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.307185 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.224181 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.307190 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.224185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.164962 Printed all double excitations greater than 0.113082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2129 % Double Excitation Contribution (+/-): 0.9986 % / 27.7885 % ||T1||/||T2|| : 1.5728 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 | 17 | | 0.584384 | | 3 2 | 1 1 | 10 | | 0.584425 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.274583 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.231304 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.274561 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.231288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.168776 Printed all double excitations greater than 0.107307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0169 % Double Excitation Contribution (+/-): 0.0000 % / 99.9831 % ||T1||/||T2|| : 0.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.008069 | | 3 2 | 5 1 | 14 | | 0.008069 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.459286 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.537595 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.459253 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.537555 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002599 Printed all double excitations greater than 0.199983 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3034460362 8.2571866792 2 0.3461135046 9.4182275541 3 0.4468797021 12.1602152687 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.999638578175265 @@ 5 2 -108.956971109809189 @@ 5 3 -108.856204912346001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5093 % Double Excitation Contribution : 3.4907 % ||T1||/||T2|| : 5.2581 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 | 43 | | 0.691364 | | 7 3 | 1 1 | 51 | | -0.691364 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | 3449 | -0.037677 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.049949 | | 7 3 3 3 | 8 3 1 1 | 58 49 | 4090 | 0.037677 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.049949 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.051245 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.051245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196478 Printed all double excitations greater than 0.037367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1446 % Double Excitation Contribution : 4.8554 % ||T1||/||T2|| : 4.4267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.695493 | | 6 2 | 1 1 | 43 | | -0.473276 | | 7 3 | 1 1 | 51 | | -0.473276 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.075211 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.075584 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.075584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195084 Printed all double excitations greater than 0.044070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6733 % Double Excitation Contribution : 7.3267 % ||T1||/||T2|| : 3.5565 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 | 15 | | 0.219176 | | 5 1 | 1 3 | 29 | | 0.889200 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.120914 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.115321 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.115321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.192534 Printed all double excitations greater than 0.054136 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732610092 4.7146718897 2 0.2252787417 6.1301463934 3 0.3233317308 8.7983039542 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.129823605225170 @@ 5 2 -109.077805872766589 @@ 5 3 -108.979752883613031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2106 % Double Excitation Contribution (+/-): 0.2790 % / 0.5104 % ||T1||/||T2|| : 11.2104 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 | 43 | | 0.688060 | | 7 3 | 1 1 | 51 | | 0.688060 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.019957 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.018096 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.019957 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.018096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1726 % Double Excitation Contribution (+/-): 0.2120 % / 0.6154 % ||T1||/||T2|| : 10.9480 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 | 43 | | 0.698051 | | 7 3 | 1 1 | 51 | | -0.698051 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.020677 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.020896 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.020677 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.020896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4717 % Double Excitation Contribution (+/-): 0.5004 % / 1.0280 % ||T1||/||T2|| : 8.0269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.963584 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.043609 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.043609 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036123 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024725 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2590954679 7.0503463227 2 0.4086353682 11.1195340063 3 0.6301414958 17.1470223480 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.043989146566844 @@ 6 2 -108.894449246202498 @@ 6 3 -108.672943118650082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2737 % Double Excitation Contribution : 6.7263 % ||T1||/||T2|| : 3.7238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.951984 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.093474 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.130301 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.108659 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.056159 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.052984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193157 Printed all double excitations greater than 0.051870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8001 % Double Excitation Contribution : 3.1999 % ||T1||/||T2|| : 5.5001 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 | 25 | | 0.972065 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.037410 | | 1 2 5 1 | 10 4 2 3 | 81 18 | 1509 | 0.036963 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.041554 | | 1 1 5 2 | 9 6 1 1 | 67 27 | 2251 | 0.044858 | | 1 1 5 2 | 13 11 1 1 | 71 32 | 2675 | 0.039090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4895 % Double Excitation Contribution : 21.5105 % ||T1||/||T2|| : 1.9102 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 | 9 | | -0.816846 | | 6 1 | 1 3 | 17 | | 0.261242 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.127195 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.306110 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.218233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.177189 Printed all double excitations greater than 0.092759 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2241732202 6.1000636254 2 0.3653394853 9.9413931027 3 0.6199578049 16.8699100230 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.078911394182697 @@ 6 2 -108.937745129075608 @@ 6 3 -108.683126809519194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1405 % Double Excitation Contribution (+/-): 0.5759 % / 1.2836 % ||T1||/||T2|| : 7.2648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.972525 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.035603 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.034635 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.041069 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052585 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.032246 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.041294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0725 % Double Excitation Contribution (+/-): 0.2242 % / 0.7033 % ||T1||/||T2|| : 10.3351 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 | 25 | | 0.976658 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008777 | | 5 2 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.004803 | | 5 2 1 1 | 9 3 1 2 | 9 10 | (-) 765 | 0.004792 | | 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008564 | | 5 2 1 1 | 11 3 1 2 | 11 10 | (-) 767 | -0.004092 | | 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.004683 | | 5 2 1 1 | 13 3 1 2 | 13 10 | (-) 769 | 0.004495 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008564 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004759 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.017401 | | 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004402 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.008623 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.013673 | | 5 2 1 1 | 3 6 2 3 | 17 20 | (-) 1613 | -0.005512 | | 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.007320 | | 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | -0.007508 | | 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.005298 | | 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.004046 | | 1 2 5 1 | 8 4 2 3 | 79 18 | (-) 1507 | -0.011103 | | 1 2 5 1 | 10 4 2 3 | 81 18 | (-) 1509 | 0.016255 | | 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.006688 | | 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | -0.009048 | | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004005 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 1772 | 0.004316 | | 5 1 1 2 | 12 1 1 1 | 12 22 | (-) 1776 | 0.003916 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.018026 | | 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.005225 | | 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.006142 | | 5 1 1 2 | 8 7 3 1 | 36 28 | (-) 2304 | -0.004117 | | 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | 0.004771 | | 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.004060 | | 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.007426 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.013025 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.006230 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.006445 | | 5 1 1 2 | 12 12 3 1 | 40 33 | (+) 2728 | -0.004002 | | 5 1 1 2 | 12 12 3 1 | 40 33 | (-) 2728 | -0.005493 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | 0.004781 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | 0.005133 | | 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.005336 | | 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006475 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.008151 | | 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | 0.004189 | | 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | -0.011295 | | 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | 0.017577 | | 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | -0.007270 | | 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.009874 | | 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.005603 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | 0.004491 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | -0.011839 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.011542 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | 0.016929 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | 0.019225 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | -0.007126 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | -0.007909 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.009918 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.010104 | | 5 6 1 5 | 6 1 1 2 | 6 46 | (-) 3786 | -0.003946 | | 5 6 1 5 | 8 1 1 2 | 8 46 | (-) 3788 | 0.004339 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.015017 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | -0.004801 | | 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | -0.004584 | | 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | -0.004803 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.008301 | | 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | 0.006376 | | 6 1 1 1 | 4 13 1 3 | 4 39 | (-) 6546 | 0.004887 | | 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.005334 | | 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004656 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.005342 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (-) 6411 | -0.005247 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.005089 | | 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | -0.003896 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.006846 | | 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.004566 | | 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.005297 | | 5 1 2 1 | 10 11 1 3 | 34 37 | (-) 6466 | -0.004455 | | 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.005405 | | 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.006386 | | 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.007639 | | 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.004972 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.010649 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.005203 | | 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | -0.015641 | | 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | 0.006009 | | 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.007337 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.008042 | | 2 1 5 1 | 5 13 1 3 | 46 39 | (+) 6588 | -0.004147 | | 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.005385 | | 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.006511 | | 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.004422 | | 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.008746 | | 5 2 2 2 | 2 4 1 1 | 26 43 | (-) 6788 | 0.004180 | | 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.006655 | | 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.006655 | | 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.004655 | | 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.005662 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.005089 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.005275 | | 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.005661 | | 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.006825 | | 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.003967 | | 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.008155 | | 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.005446 | | 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.004189 | | 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.005927 | | 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.004170 | | 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005024 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.009111 | | 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004957 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.008358 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.004110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.003852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1547 % Double Excitation Contribution (+/-): 0.9437 % / 3.9016 % ||T1||/||T2|| : 4.4315 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 | 9 | | -0.928816 | | 6 1 | 1 3 | 17 | | 0.222859 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.074844 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.069754 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.118801 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.067810 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.046514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044024 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2590954679 7.0503463227 2 0.4086353682 11.1195340063 3 0.6301414958 17.1470223480 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.043989146566830 @@ 7 2 -108.894449246202498 @@ 7 3 -108.672943118650082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2737 % Double Excitation Contribution : 6.7263 % ||T1||/||T2|| : 3.7238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.951984 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.093474 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.108659 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.130301 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.052984 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.056159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193157 Printed all double excitations greater than 0.051870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8001 % Double Excitation Contribution : 3.1999 % ||T1||/||T2|| : 5.5001 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 | 28 | | 0.972065 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.037410 | | 1 3 5 1 | 13 4 2 3 | 84 18 | 1512 | 0.036963 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.041554 | | 1 1 5 3 | 12 3 1 1 | 70 27 | 2254 | 0.039090 | | 1 1 5 3 | 3 8 2 1 | 74 32 | 2678 | 0.044858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4895 % Double Excitation Contribution : 21.5105 % ||T1||/||T2|| : 1.9102 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 | 9 | | -0.816846 | | 7 1 | 1 3 | 17 | | 0.261242 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.127195 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.218233 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.306110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.177189 Printed all double excitations greater than 0.092759 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2241732202 6.1000636254 2 0.3653394853 9.9413931027 3 0.6199578049 16.8699100230 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.078911394182697 @@ 7 2 -108.937745129075608 @@ 7 3 -108.683126809519194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1405 % Double Excitation Contribution (+/-): 0.5759 % / 1.2836 % ||T1||/||T2|| : 7.2648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.972525 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.035603 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.034635 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.041294 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052585 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.041069 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.032246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0725 % Double Excitation Contribution (+/-): 0.2242 % / 0.7033 % ||T1||/||T2|| : 10.3351 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 | 28 | | 0.976658 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008777 | | 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008564 | | 5 3 1 1 | 11 3 1 2 | 11 10 | (-) 767 | -0.004803 | | 5 3 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.004792 | | 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008564 | | 5 3 1 1 | 14 3 1 2 | 14 10 | (-) 770 | -0.004092 | | 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.004683 | | 5 3 1 1 | 2 3 2 2 | 16 10 | (-) 772 | 0.004495 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004759 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.017401 | | 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004402 | | 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | -0.006688 | | 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | -0.009048 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.008623 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.013673 | | 5 3 1 1 | 6 6 2 3 | 20 20 | (-) 1616 | -0.005512 | | 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.007320 | | 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | -0.007508 | | 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.005298 | | 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.004046 | | 1 3 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.011103 | | 1 3 5 1 | 13 4 2 3 | 84 18 | (-) 1512 | 0.016255 | | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004005 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 1775 | 0.004316 | | 5 4 1 2 | 1 1 2 1 | 15 22 | (-) 1779 | 0.003916 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.008358 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.013025 | | 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.006445 | | 5 1 1 3 | 11 4 3 1 | 39 28 | (-) 2307 | -0.005493 | | 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | 0.005133 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.018026 | | 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.005225 | | 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.006142 | | 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.004060 | | 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.007426 | | 6 1 2 3 | 1 9 1 1 | 43 33 | (-) 2731 | -0.004117 | | 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | 0.004771 | | 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.005336 | | 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | 0.004491 | | 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.011542 | | 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | 0.019225 | | 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | -0.007909 | | 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.010104 | | 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006475 | | 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | 0.004189 | | 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | -0.011295 | | 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | 0.017577 | | 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | -0.007270 | | 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.009874 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.008151 | | 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.005603 | | 5 7 1 5 | 9 1 1 2 | 9 46 | (-) 3789 | -0.003946 | | 5 7 1 5 | 11 1 1 2 | 11 46 | (-) 3791 | 0.004339 | | 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.005662 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.005089 | | 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.005275 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.015017 | | 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004656 | | 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.005334 | | 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.004972 | | 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.006655 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.010649 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.005342 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (-) 8249 | -0.005247 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.005089 | | 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | -0.003896 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.005203 | | 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | -0.015641 | | 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | 0.006009 | | 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.007337 | | 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.004566 | | 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.005297 | | 7 2 1 2 | 2 3 1 1 | 2 42 | (-) 8304 | -0.004455 | | 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.005405 | | 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.006386 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.008042 | | 7 2 1 2 | 6 5 2 1 | 14 44 | (+) 8426 | -0.004147 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.005661 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.006511 | | 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.006655 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | -0.004801 | | 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | -0.004584 | | 8 2 2 2 | 3 4 1 1 | 27 43 | (-) 8384 | 0.004887 | | 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | -0.004803 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.008301 | | 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.005385 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.006846 | | 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | 0.006376 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.006825 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.007639 | | 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.008746 | | 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.004422 | | 3 3 5 3 | 1 1 2 1 | 49 47 | (-) 8626 | 0.004180 | | 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.004655 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.004110 | | 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.005927 | | 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.004170 | | 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.004189 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.009111 | | 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.006230 | | 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005024 | | 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | 0.011839 | | 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004957 | | 6 1 3 2 | 1 11 1 1 | 18 32 | (+) 11481 | 0.004002 | | 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | -0.004781 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.003967 | | 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | -0.016929 | | 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | 0.007126 | | 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.009918 | | 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.005446 | | 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.008155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.003852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1547 % Double Excitation Contribution (+/-): 0.9437 % / 3.9016 % ||T1||/||T2|| : 4.4315 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 | 9 | | -0.928816 | | 7 1 | 1 3 | 17 | | 0.222859 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.074844 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.067810 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.118801 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.069754 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.046514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044024 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2706362707 7.3643875436 2 0.3034463285 8.2571946318 3 0.8739587006 23.7816259869 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.032448343702058 @@ 8 2 -108.999638285920199 @@ 8 3 -108.429125913773447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1357 % Double Excitation Contribution : 2.8643 % ||T1||/||T2|| : 5.8234 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 | 18 | | -0.692677 | | 7 2 | 1 1 | 10 | | 0.692677 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.044755 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.041040 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.041036 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.044759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5094 % Double Excitation Contribution : 3.4906 % ||T1||/||T2|| : 5.2582 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 | 18 | | 0.691364 | | 7 2 | 1 1 | 10 | | 0.691364 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.040321 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.047297 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.047294 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.040327 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.051241 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.051241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196478 Printed all double excitations greater than 0.037366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2746 % Double Excitation Contribution : 11.7254 % ||T1||/||T2|| : 2.7438 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 | 19 | | 0.659531 | | 7 2 | 2 1 | 11 | | 0.659607 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.115744 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.134336 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.134352 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.115721 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.069312 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.069319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.187909 Printed all double excitations greater than 0.068485 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2252767191 6.1300913583 2 0.2665344767 7.2527720510 3 0.8715725227 23.7166947831 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.077807895269004 @@ 8 2 -109.036550137706016 @@ 8 3 -108.431512091677249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1725 % Double Excitation Contribution (+/-): 0.2120 % / 0.6155 % ||T1||/||T2|| : 10.9474 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 | 18 | | 0.698049 | | 7 2 | 1 1 | 10 | | 0.698054 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.019112 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.022466 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.022464 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.019113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9156 % Double Excitation Contribution (+/-): 0.2515 % / 0.8329 % ||T1||/||T2|| : 9.5508 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 | 18 | | -0.698849 | | 7 2 | 1 1 | 10 | | 0.698857 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.026019 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.026015 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.025336 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.025336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7589 % Double Excitation Contribution (+/-): 0.6980 % / 2.5431 % ||T1||/||T2|| : 5.4638 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 | 19 | | 0.688456 | | 7 2 | 2 1 | 11 | | 0.688426 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.052518 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.062013 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.062012 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.052519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196732 Printed all double excitations greater than 0.036006 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.3030846144173580 Iter. 1: Coupled cluster CCSD energy : -108.8079050230634408 Iter. 2: Coupled cluster CCSD energy : -109.0390071114119479 Iter. 3: Coupled cluster CCSD energy : -109.0446324781550658 Iter. 4: Coupled cluster CCSD energy : -109.0561503920479396 Iter. 5: Coupled cluster CCSD energy : -109.0633947197857765 Iter. 6: Coupled cluster CCSD energy : -109.0664584097556684 Iter. 7: Coupled cluster CCSD energy : -109.0672146452546087 Iter. 8: Coupled cluster CCSD energy : -109.0675646261235698 Iter. 9: Coupled cluster CCSD energy : -109.0676349771189138 Iter. 10: Coupled cluster CCSD energy : -109.0675824079422966 Iter. 11: Coupled cluster CCSD energy : -109.0676054703679227 Iter. 12: Coupled cluster CCSD energy : -109.0676023987595471 Iter. 13: Coupled cluster CCSD energy : -109.0676016661575147 Iter. 14: Coupled cluster CCSD energy : -109.0676012300443745 Iter. 15: Coupled cluster CCSD energy : -109.0676011179834859 Iter. 16: Coupled cluster CCSD energy : -109.0676010263711504 Iter. 17: Coupled cluster CCSD energy : -109.0676009063440404 Iter. 18: Coupled cluster CCSD energy : -109.0676009821035848 Iter. 19: Coupled cluster CCSD energy : -109.0676009239331847 Iter. 20: Coupled cluster CCSD energy : -109.0676009121740719 Iter. 21: Coupled cluster CCSD energy : -109.0676009093933772 CCSD energy converged to within 0.10D-07 is -109.067600909393 Final 2-norm of the CC vector function: 1.08548116D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5143731614 Total RSTAR energy: -109.3030846144 Total CCSD energy: -109.0676009094 +--------------------------------------------+ ! 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: 13845 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 0.2129020088 5.7933583600 2 0.2788794714 7.5886964447 3 0.3426083671 9.3228479118 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.854698900614352 @@ 1 2 -108.788721437988087 @@ 1 3 -108.724992542251414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9245 % Double Excitation Contribution : 99.0755 % ||T1||/||T2|| : 0.0966 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 | 40 | | -0.061610 | | 2 2 | 2 1 | 41 | | 0.020242 | | 3 3 | 1 1 | 47 | | -0.061611 | | 3 3 | 2 1 | 48 | | 0.020242 | | 5 5 | 1 2 | 68 | | 0.020818 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402207 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.210982 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402206 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.721835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.019231 Printed all double excitations greater than 0.199073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0250 % Double Excitation Contribution : 99.9750 % ||T1||/||T2|| : 0.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011170 | | 3 3 | 5 1 | 51 | | 0.011170 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.284056 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.568116 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.284058 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.284058 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.568115 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.284058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.003159 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4465 % Double Excitation Contribution : 95.5535 % ||T1||/||T2|| : 0.2157 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 | 40 | | -0.140738 | | 2 2 | 2 1 | 41 | | 0.044420 | | 3 3 | 1 1 | 47 | | 0.140738 | | 3 3 | 2 1 | 48 | | -0.044420 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.229529 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.229529 | | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.610218 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.610215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.042173 Printed all double excitations greater than 0.195503 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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 0.3761345029 10.2351404743 2 0.4064925844 11.0612258927 3 0.5197930831 14.1442892952 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.691466406446196 @@ 1 2 -108.661108324991289 @@ 1 3 -108.547807826245943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2044 % Double Excitation Contribution (+/-): 0.2877 % / 94.5080 % ||T1||/||T2|| : 0.2343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.219106 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.667936 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.667936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.045626 Printed all double excitations greater than 0.194726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6158 % Double Excitation Contribution (+/-): 67.8325 % / 27.5516 % ||T1||/||T2|| : 0.2200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.045083 | | 5 5 | 1 2 | 68 | | 0.196732 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.276797 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.355181 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.276797 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.355181 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.714948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.042969 Printed all double excitations greater than 0.195330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7139 % Double Excitation Contribution (+/-): 0.9661 % / 4.3200 % ||T1||/||T2|| : 4.2329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.939595 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.074832 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.068354 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.074832 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.068354 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.076950 | | 5 6 2 1 | 1 1 1 2 | 25 9 | (-) 10497 | -0.071838 | | 5 7 3 1 | 1 1 1 2 | 28 9 | (-) 12115 | -0.071838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.194642 Printed all double excitations greater than 0.045983 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 3 4.36902767D-01 1.21151449D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.32373987 2 0.41333441 3 0.43690277 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00121151 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3237402940 8.8094215252 2 0.3606435094 9.8136090978 3 0.4133466792 11.2477352989 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.743860615360191 @@ 2 2 -108.706957399968715 @@ 2 3 -108.654254230221582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6269 % Double Excitation Contribution : 87.3731 % ||T1||/||T2|| : 0.3802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.093762 | | 6 5 | 1 2 | 46 | | -0.336444 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.701240 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.195437 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.532246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.071069 Printed all double excitations greater than 0.186947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0260 % Double Excitation Contribution : 99.9740 % ||T1||/||T2|| : 0.0161 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 | 24 | | -0.006311 | | 1 2 | 8 1 | 29 | | -0.006740 | | 2 1 | 5 3 | 19 | | -0.009397 | | 4 3 | 1 1 | 35 | | -0.006313 | | 4 3 | 2 1 | 36 | | -0.006739 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.470239 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.470247 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.470249 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.470246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.003223 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6337 % Double Excitation Contribution : 95.3663 % ||T1||/||T2|| : 0.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.045020 | | 6 5 | 1 2 | 46 | | -0.203617 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.360524 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.808577 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.287987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.043052 Printed all double excitations greater than 0.195311 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.2800082871 7.6194130830 2 0.3387993702 9.2191998329 3 0.3814632422 10.3801428463 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.787592622266445 @@ 2 2 -108.728801539183209 @@ 2 3 -108.686137667164616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6471 % Double Excitation Contribution (+/-): 3.9242 % / 94.4287 % ||T1||/||T2|| : 0.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.117141 | | 2 1 | 2 3 | 16 | | -0.035505 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.627417 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.656095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.025668 Printed all double excitations greater than 0.198346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2462 % Double Excitation Contribution (+/-): 21.0009 % / 38.7529 % ||T1||/||T2|| : 0.8207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | -0.623957 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.223487 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.449418 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.469773 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.286349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.126880 Printed all double excitations greater than 0.154601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.2306 % Double Excitation Contribution (+/-): 7.8877 % / 50.8816 % ||T1||/||T2|| : 0.8376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | -0.630822 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.234366 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.227158 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.220628 | | 6 5 1 1 | 8 10 3 3 | 24 38 | (-) 7889 | 0.331636 | | 5 5 2 1 | 8 10 1 3 | 32 38 | (+) 7897 | 0.153449 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.407717 | | 4 7 5 1 | 2 1 1 3 | 27 17 | (-) 10973 | -0.310711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.128422 Printed all double excitations greater than 0.153322 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.3237402859 8.8094213051 2 0.3606435029 9.8136089201 3 0.4133466658 11.2477349337 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.743860623448896 @@ 3 2 -108.706957406497921 @@ 3 3 -108.654254243642583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6269 % Double Excitation Contribution : 87.3731 % ||T1||/||T2|| : 0.3802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.093762 | | 7 5 | 1 2 | 46 | | 0.336445 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.195437 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.701240 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.532246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.071069 Printed all double excitations greater than 0.186947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0260 % Double Excitation Contribution : 99.9740 % ||T1||/||T2|| : 0.0161 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 | 27 | | -0.006309 | | 1 3 | 8 1 | 32 | | -0.006740 | | 3 1 | 5 3 | 19 | | 0.009397 | | 4 2 | 1 1 | 22 | | 0.006314 | | 4 2 | 2 1 | 23 | | 0.006739 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.470252 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.470226 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.470252 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.470251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.003223 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6337 % Double Excitation Contribution : 95.3663 % ||T1||/||T2|| : 0.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.045020 | | 7 5 | 1 2 | 46 | | 0.203618 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.360523 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.287988 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.808577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.043052 Printed all double excitations greater than 0.195311 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.2800082853 7.6194130338 2 0.3387993705 9.2191998410 3 0.3814632466 10.3801429646 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.787592624075614 @@ 3 2 -108.728801538884170 @@ 3 3 -108.686137662817657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6471 % Double Excitation Contribution (+/-): 3.9242 % / 94.4287 % ||T1||/||T2|| : 0.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.117141 | | 3 1 | 2 3 | 16 | | -0.035505 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.627420 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.656091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.025668 Printed all double excitations greater than 0.198346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2462 % Double Excitation Contribution (+/-): 21.0009 % / 38.7529 % ||T1||/||T2|| : 0.8207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.623957 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.469772 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.223489 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.449418 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.286351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.126880 Printed all double excitations greater than 0.154601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.2306 % Double Excitation Contribution (+/-): 7.8877 % / 50.8817 % ||T1||/||T2|| : 0.8376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.630822 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.220619 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.234358 | | 7 6 1 2 | 1 1 2 1 | 9 43 | (-) 8149 | -0.331626 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.227158 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.407727 | | 4 5 5 2 | 2 7 2 1 | 30 31 | (+) 11410 | 0.153449 | | 4 5 5 2 | 2 7 2 1 | 30 31 | (-) 11410 | 0.310720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.128422 Printed all double excitations greater than 0.153322 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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 0.2788793697 7.5886936784 2 0.3426076551 9.3228285358 3 0.3563512604 9.6968110596 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.788721539646119 @@ 4 2 -108.724993254306355 @@ 4 3 -108.711249649023642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0189 % Double Excitation Contribution : 99.9811 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009712 | | 3 2 | 5 1 | 14 | | 0.009712 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493882 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493882 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493882 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.002747 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4717 % Double Excitation Contribution : 97.5283 % ||T1||/||T2|| : 0.1592 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 | 17 | | 0.104930 | | 2 3 | 2 1 | 18 | | -0.033118 | | 3 2 | 1 1 | 10 | | 0.104930 | | 3 2 | 2 1 | 11 | | -0.033118 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.215561 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.467222 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.442736 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.467222 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.442736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.031443 Printed all double excitations greater than 0.197513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0248 % Double Excitation Contribution : 99.9752 % ||T1||/||T2|| : 0.0157 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 | 17 | | 0.009405 | | 2 3 | 5 1 | 21 | | 0.005015 | | 3 2 | 1 1 | 10 | | 0.009405 | | 3 2 | 5 1 | 14 | | 0.005015 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.477976 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.509688 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.477976 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.509688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.003147 Printed all double excitations greater than 0.199975 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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 0.2132441298 5.8026679478 2 0.2747272539 7.4757088586 3 0.3701731084 10.0729226770 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.854356779546038 @@ 4 2 -108.792873655499761 @@ 4 3 -108.697427800988933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1713 % Double Excitation Contribution (+/-): 0.0649 % / 99.7638 % ||T1||/||T2|| : 0.0414 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 | 17 | | 0.026429 | | 2 3 | 5 1 | 21 | | 0.009426 | | 3 2 | 1 1 | 10 | | 0.026429 | | 3 2 | 5 1 | 14 | | 0.009426 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.488143 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.486716 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.488143 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.486716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.008277 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5744 % Double Excitation Contribution (+/-): 0.1453 % / 99.2803 % ||T1||/||T2|| : 0.0760 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 | 17 | | -0.051952 | | 3 2 | 1 1 | 10 | | 0.051952 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.491559 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.483257 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.491559 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.483257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.015157 Printed all double excitations greater than 0.199425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2275 % Double Excitation Contribution (+/-): 10.6261 % / 84.1464 % ||T1||/||T2|| : 0.2349 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 | 17 | | 0.152099 | | 2 3 | 2 1 | 18 | | -0.050674 | | 3 2 | 1 1 | 10 | | -0.152099 | | 3 2 | 2 1 | 11 | | 0.050674 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.275111 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.402702 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.215374 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.407956 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.402702 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.407956 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.215373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.045727 Printed all double excitations greater than 0.194702 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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 0.1791410132 4.8746749378 2 0.2559571394 6.9649480627 3 0.5579314848 15.1820879961 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.888459896197489 @@ 5 2 -108.811643769948986 @@ 5 3 -108.509669424578547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4328 % Double Excitation Contribution : 5.5672 % ||T1||/||T2|| : 4.1185 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 | 43 | | 0.682422 | | 7 3 | 1 1 | 51 | | -0.682422 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.100223 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.100223 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.063617 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.063617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194353 Printed all double excitations greater than 0.047190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7793 % Double Excitation Contribution : 5.2207 % ||T1||/||T2|| : 4.2608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.727997 | | 6 2 | 1 1 | 43 | | -0.444618 | | 7 3 | 1 1 | 51 | | -0.444618 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.074638 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.060025 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.060025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194709 Printed all double excitations greater than 0.045698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0875 % Double Excitation Contribution : 9.9125 % ||T1||/||T2|| : 3.0147 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 | 15 | | 0.335695 | | 5 1 | 1 3 | 29 | | 0.583538 | | 5 1 | 2 3 | 30 | | 0.321854 | | 6 2 | 1 1 | 43 | | 0.378170 | | 7 3 | 1 1 | 51 | | 0.378170 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.127473 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.095454 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.095454 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.114610 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.114610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.189829 Printed all double excitations greater than 0.062968 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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 0.0020213987 0.0550050554 2 0.0899038282 2.4464076099 3 0.2298139228 6.2535549510 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.065579510738431 @@ 5 2 -108.977697081235590 @@ 5 3 -108.837786986560374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4501 % Double Excitation Contribution (+/-): 0.1526 % / 0.3973 % ||T1||/||T2|| : 13.4480 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 | 43 | | 0.689340 | | 7 3 | 1 1 | 51 | | 0.689340 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004785 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004345 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009487 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006104 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005345 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009487 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006104 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005345 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004785 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004345 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.004994 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003700 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003210 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006036 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003853 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004049 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.006397 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004883 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004117 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003450 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003853 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003450 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004049 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004883 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004117 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003857 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008222 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.004994 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008654 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003748 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003400 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003189 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.005628 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.006397 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003700 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003210 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006036 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004527 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004527 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.002967 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.002967 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003034 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003303 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011674 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.006665 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004163 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011674 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004163 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003789 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005924 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003236 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003049 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003497 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008445 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003425 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003789 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007750 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006277 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004901 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004377 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.011335 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012090 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004642 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007890 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004377 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004578 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012090 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011674 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004163 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003034 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003303 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011674 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006665 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004163 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005924 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003236 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003049 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003497 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008445 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003789 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003425 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003789 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012090 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007750 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006277 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004901 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007890 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012090 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004642 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004377 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004377 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011335 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004578 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008222 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.005628 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008654 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003748 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003400 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003857 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3028 % Double Excitation Contribution (+/-): 0.0826 % / 0.6146 % ||T1||/||T2|| : 11.9342 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 | 43 | | 0.698395 | | 7 3 | 1 1 | 51 | | -0.698395 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.024151 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.024151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.016700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0638 % Double Excitation Contribution (+/-): 0.1390 % / 0.7972 % ||T1||/||T2|| : 10.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.962019 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.027957 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.027957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019351 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.1737647217 4.7283786037 2 0.2876434997 7.8271777865 3 0.5389921448 14.6667223372 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.893836187715536 @@ 6 2 -108.779957409669919 @@ 6 3 -108.528608764632793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5467 % Double Excitation Contribution : 5.4533 % ||T1||/||T2|| : 4.1638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.963669 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.066610 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.107516 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.058906 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.052837 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.047083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194470 Printed all double excitations greater than 0.046705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7306 % Double Excitation Contribution : 4.2694 % ||T1||/||T2|| : 4.7352 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 | 25 | | 0.963801 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.045226 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.048101 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.058438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1913 % Double Excitation Contribution : 44.8087 % ||T1||/||T2|| : 1.1098 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 | 9 | | -0.717989 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.488196 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.181905 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.312372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.148582 Printed all double excitations greater than 0.133879 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.1266254670 3.4456542322 2 0.2387402533 6.4964527588 3 0.5545084774 15.0889432271 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.940975442435146 @@ 6 2 -108.828860656098541 @@ 6 3 -108.513092431959137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8860 % Double Excitation Contribution (+/-): 0.1274 % / 0.9867 % ||T1||/||T2|| : 9.4214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.976868 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024967 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.034517 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.031169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0444 % Double Excitation Contribution (+/-): 0.1051 % / 0.8504 % ||T1||/||T2|| : 10.1809 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 | 25 | | 0.970844 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.022528 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.019607 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.021556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2585 % Double Excitation Contribution (+/-): 0.1236 % / 9.6179 % ||T1||/||T2|| : 3.0439 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 | 9 | | -0.930889 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.070645 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.132824 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.078473 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.207826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.190009 Printed all double excitations greater than 0.062423 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.1737647217 4.7283786037 2 0.2876434997 7.8271777865 3 0.5389921448 14.6667223372 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.893836187715550 @@ 7 2 -108.779957409669905 @@ 7 3 -108.528608764632793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5467 % Double Excitation Contribution : 5.4533 % ||T1||/||T2|| : 4.1638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.963669 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.066610 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.058906 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.107516 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.052837 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.047083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194470 Printed all double excitations greater than 0.046705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7306 % Double Excitation Contribution : 4.2694 % ||T1||/||T2|| : 4.7352 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 | 28 | | 0.963801 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.045226 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.048101 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.058438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1913 % Double Excitation Contribution : 44.8087 % ||T1||/||T2|| : 1.1098 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 | 9 | | -0.717989 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.181905 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.488196 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.312372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.148582 Printed all double excitations greater than 0.133879 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.1266254670 3.4456542322 2 0.2387402533 6.4964527588 3 0.5545084774 15.0889432271 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.940975442435146 @@ 7 2 -108.828860656098541 @@ 7 3 -108.513092431959137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8860 % Double Excitation Contribution (+/-): 0.1274 % / 0.9867 % ||T1||/||T2|| : 9.4214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.976868 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.034517 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024967 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.031169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0444 % Double Excitation Contribution (+/-): 0.1051 % / 0.8504 % ||T1||/||T2|| : 10.1809 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 | 28 | | 0.970844 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.022528 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.019607 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.021556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2585 % Double Excitation Contribution (+/-): 0.1236 % / 9.6179 % ||T1||/||T2|| : 3.0439 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 | 9 | | -0.930889 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.070645 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.132824 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.078473 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.207826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.190009 Printed all double excitations greater than 0.062423 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 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 0.1550727596 4.2197444420 2 0.1791409949 4.8746744398 3 0.7925667261 21.5668376973 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.912528149793971 @@ 8 2 -108.888459914501112 @@ 8 3 -108.275034183244387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2074 % Double Excitation Contribution : 3.7926 % ||T1||/||T2|| : 5.0366 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 | 18 | | -0.688515 | | 7 2 | 1 1 | 10 | | 0.688515 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.048849 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.041278 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.041278 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.048849 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.040502 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.040502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196171 Printed all double excitations greater than 0.038949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4328 % Double Excitation Contribution : 5.5672 % ||T1||/||T2|| : 4.1185 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 | 18 | | 0.682423 | | 7 2 | 1 1 | 10 | | 0.682423 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.050728 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.055589 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.055589 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.050728 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.063617 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.063617 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.054390 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.054390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194353 Printed all double excitations greater than 0.047190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2815 % Double Excitation Contribution : 25.7185 % ||T1||/||T2|| : 1.6995 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 | 19 | | 0.603418 | | 7 2 | 2 1 | 11 | | 0.603427 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.183818 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.137475 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.137476 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.183816 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.186347 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.186345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.172373 Printed all double excitations greater than 0.101427 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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 0.0899039806 2.4464117579 2 0.1322381541 3.5983832188 3 0.7203164808 19.6008085123 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.977696928799759 @@ 8 2 -108.935362755278604 @@ 8 3 -108.347284428574781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3028 % Double Excitation Contribution (+/-): 0.0826 % / 0.6146 % ||T1||/||T2|| : 11.9342 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 | 18 | | 0.698395 | | 7 2 | 1 1 | 10 | | 0.698395 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.017934 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.017934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.016700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8645 % Double Excitation Contribution (+/-): 0.0960 % / 1.0395 % ||T1||/||T2|| : 9.3311 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 | 18 | | -0.698055 | | 7 2 | 1 1 | 10 | | 0.698055 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.024336 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.024336 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.031155 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.031155 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.022013 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.022013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9128 % Double Excitation Contribution (+/-): 0.8933 % / 95.1938 % ||T1||/||T2|| : 0.2018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.046084 | | 6 3 | 2 1 | 19 | | -0.067092 | | 7 2 | 2 1 | 11 | | -0.067093 | | 8 1 | 1 3 | 7 | | -0.162098 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.660940 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.660938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.039562 Printed all double excitations greater than 0.196048 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.0676009093933772 Iter. 1: Coupled cluster CC3 energy : -109.1650537511937245 Iter. 2: Coupled cluster CC3 energy : -109.1284574346151999 Iter. 3: Coupled cluster CC3 energy : -109.1314245754131491 Iter. 4: Coupled cluster CC3 energy : -109.1345670388980409 Iter. 5: Coupled cluster CC3 energy : -109.1362514243129453 Iter. 6: Coupled cluster CC3 energy : -109.1377061436924976 Iter. 7: Coupled cluster CC3 energy : -109.1385646454436937 Iter. 8: Coupled cluster CC3 energy : -109.1386609875374205 Iter. 9: Coupled cluster CC3 energy : -109.1386763411229737 Iter. 10: Coupled cluster CC3 energy : -109.1386678381034443 Iter. 11: Coupled cluster CC3 energy : -109.1386749205976230 Iter. 12: Coupled cluster CC3 energy : -109.1386768862244452 Iter. 13: Coupled cluster CC3 energy : -109.1386796924395242 Iter. 14: Coupled cluster CC3 energy : -109.1386812288995003 Iter. 15: Coupled cluster CC3 energy : -109.1386817808289891 Iter. 16: Coupled cluster CC3 energy : -109.1386819875044552 Iter. 17: Coupled cluster CC3 energy : -109.1386819925076423 CC3 energy converged to within 0.10D-07 is -109.138681992508 Final 2-norm of the CC vector function: 8.71374051D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5143731614 Total RSTAR energy: -109.0676009094 Total CC3 energy: -109.1386819925 +--------------------------------------------+ ! 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: 13845 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= 0.342608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1517820811 4.1302005238 2 0.2301922585 6.2638499880 3 0.2800540708 7.6206589203 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.986899911451772 @@ 1 2 -108.908489734016143 @@ 1 3 -108.858627921700716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6763 % Double Excitation Contribution : 99.3237 % ||T1||/||T2|| : 0.0825 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 | 40 | | -0.052742 | | 2 2 | 2 1 | 41 | | 0.018263 | | 3 3 | 1 1 | 47 | | -0.052742 | | 3 3 | 2 1 | 48 | | 0.018263 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.403766 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.234772 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.403766 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.692762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.016447 Printed all double excitations greater than 0.199323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2638 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 | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.010948 | | 3 3 | 5 1 | 51 | | 0.010948 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283704 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.567415 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283704 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283707 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.567419 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.003097 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4974 % Double Excitation Contribution : 98.5026 % ||T1||/||T2|| : 0.1233 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 | 40 | | -0.079884 | | 2 2 | 2 1 | 41 | | 0.028169 | | 3 3 | 1 1 | 47 | | 0.079884 | | 3 3 | 2 1 | 48 | | -0.028169 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.209231 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.209231 | | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.545746 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.545746 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.202061 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.202061 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.280385 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.280384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.024473 Printed all double excitations greater than 0.198497 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= 0.280054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154053 4.191992 2 0.232268 6.320329 3 0.282696 7.692555 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= 0.282696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153957 4.189396 2 0.232182 6.317992 3 0.282591 7.689700 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= 0.282591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153961 4.189499 2 0.232185 6.318085 3 0.282595 7.689812 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.856086587876121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6901 % Double Excitation Contribution : 99.3099 % ||T1||/||T2|| : 0.0834 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 | 40 | | -0.053375 | | 2 2 | 2 1 | 41 | | 0.018409 | | 3 3 | 1 1 | 47 | | -0.053375 | | 3 3 | 2 1 | 48 | | 0.018409 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.403937 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.234586 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.403937 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.692770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.016615 Printed all double excitations greater than 0.199309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3181 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 | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.010957 | | 3 3 | 5 1 | 51 | | 0.010957 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283707 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.567412 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283707 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283707 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.567412 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.003099 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5929 % Double Excitation Contribution : 98.4071 % ||T1||/||T2|| : 0.1272 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 | 40 | | -0.082571 | | 2 2 | 2 1 | 41 | | 0.028806 | | 3 3 | 1 1 | 47 | | 0.082571 | | 3 3 | 2 1 | 48 | | -0.028806 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.210751 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.210751 | | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.550271 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.550271 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.199940 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.199940 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.270814 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.270814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.025242 Printed all double excitations greater than 0.198401 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= 0.232185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155733 4.237711 2 0.233789 6.361731 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= 0.233789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155677 4.236195 2 0.233739 6.360364 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.904942927559446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7007 % Double Excitation Contribution : 99.2993 % ||T1||/||T2|| : 0.0840 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 | 40 | | -0.053847 | | 2 2 | 2 1 | 41 | | 0.018516 | | 3 3 | 1 1 | 47 | | -0.053847 | | 3 3 | 2 1 | 48 | | 0.018516 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.404074 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.234453 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.404074 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.692756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.016742 Printed all double excitations greater than 0.199298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3604 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 | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.010962 | | 3 3 | 5 1 | 51 | | 0.010962 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283707 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.567412 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283707 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283706 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.567411 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.003101 Printed all double excitations greater than 0.199976 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158264 4.306570 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158179 4.304259 Converged root to diff. 0.000085 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.980503376389578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7164 % Double Excitation Contribution : 99.2836 % ||T1||/||T2|| : 0.0849 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 | 40 | | -0.054530 | | 2 2 | 2 1 | 41 | | 0.018681 | | 3 3 | 1 1 | 47 | | -0.054530 | | 3 3 | 2 1 | 48 | | 0.018681 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.404324 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.234225 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.404324 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.692736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.016928 Printed all double excitations greater than 0.199282 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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= 0.519793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2821450098 7.6775562657 2 0.3274838321 8.9112883782 3 0.5001664903 13.6102225375 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.856536982666356 @@ 1 2 -108.811198160395392 @@ 1 3 -108.638515502170904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4951 % Double Excitation Contribution (+/-): 0.5553 % / 95.9495 % ||T1||/||T2|| : 0.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.177918 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.673479 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.673479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.037391 Printed all double excitations greater than 0.196474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8469 % Double Excitation Contribution (+/-): 62.6914 % / 34.4617 % ||T1||/||T2|| : 0.1712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.150931 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.303833 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.397772 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.303833 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.397772 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.651122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.033745 Printed all double excitations greater than 0.197133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3986 % Double Excitation Contribution (+/-): 7.5113 % / 15.0901 % ||T1||/||T2|| : 1.8505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.831392 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.123623 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.212036 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.123623 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.212036 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.218543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.175953 Printed all double excitations greater than 0.095082 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= 0.500166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149955 4.080474 2 0.283105 7.703677 3 0.328629 8.942452 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= 0.328629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156708 4.264233 2 0.290773 7.912325 3 0.337721 9.189858 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= 0.337721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156374 4.255141 2 0.290395 7.902050 3 0.337277 9.177769 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= 0.337277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156390 4.255590 2 0.290413 7.902545 3 0.337298 9.178344 Converged root to diff. -0.000021 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.801384038608290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1872 % Double Excitation Contribution (+/-): 0.0607 % / 99.7521 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.028164 | | 2 2 | 5 1 | 44 | | -0.009221 | | 3 3 | 1 1 | 47 | | -0.028164 | | 3 3 | 5 1 | 51 | | 0.009221 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | 0.970676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.008654 Printed all double excitations greater than 0.199813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4647 % Double Excitation Contribution (+/-): 0.4500 % / 96.0853 % ||T1||/||T2|| : 0.1894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.176891 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.673975 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.673973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.037227 Printed all double excitations greater than 0.196505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0882 % Double Excitation Contribution (+/-): 62.7143 % / 34.1975 % ||T1||/||T2|| : 0.1785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.159468 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.303442 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.397382 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.303430 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.397372 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.651960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.035147 Printed all double excitations greater than 0.196888 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= 0.290413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158084 4.301694 2 0.292323 7.954512 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= 0.292323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158016 4.299837 2 0.292248 7.952469 Converged root to diff. 0.000075 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.846434120390711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1868 % Double Excitation Contribution (+/-): 0.0606 % / 99.7526 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.028118 | | 2 2 | 5 1 | 44 | | -0.009230 | | 3 3 | 1 1 | 47 | | -0.028118 | | 3 3 | 5 1 | 51 | | 0.009230 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | 0.970685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 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 : 7.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4591 % Double Excitation Contribution (+/-): 0.4304 % / 96.1105 % ||T1||/||T2|| : 0.1893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.176703 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.674058 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.674058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.037197 Printed all double excitations greater than 0.196510 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162545 4.423072 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162399 4.419092 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162403 4.419221 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.976278612942352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1857 % Double Excitation Contribution (+/-): 0.0603 % / 99.7540 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.028013 | | 2 2 | 5 1 | 44 | | -0.009247 | | 3 3 | 1 1 | 47 | | -0.028013 | | 3 3 | 5 1 | 51 | | 0.009247 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | 0.970729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.008618 Printed all double excitations greater than 0.199814 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.413347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2436635128 6.6304214658 2 0.2888263868 7.8593657809 3 0.3361904977 9.1482088006 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.895018479670540 @@ 2 2 -108.849855605717821 @@ 2 3 -108.802491494809104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5868 % Double Excitation Contribution : 94.4132 % ||T1||/||T2|| : 0.2433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.073267 | | 6 5 | 1 2 | 46 | | -0.219138 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.722982 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.237835 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.558858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.047273 Printed all double excitations greater than 0.194333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8594 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 | | +=============================================================================+ | 1 2 | 3 1 | 24 | | -0.006372 | | 1 2 | 8 1 | 29 | | -0.005717 | | 2 1 | 5 3 | 19 | | -0.009495 | | 4 3 | 1 1 | 35 | | -0.006372 | | 4 3 | 2 1 | 36 | | -0.005717 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.486036 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.486036 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.486036 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.486036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.003096 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6684 % Double Excitation Contribution : 99.3316 % ||T1||/||T2|| : 0.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.034025 | | 6 5 | 1 2 | 46 | | -0.068874 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.434259 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.823453 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.219969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.016351 Printed all double excitations greater than 0.199330 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= 0.336190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247552 6.736240 2 0.292523 7.959950 3 0.340005 9.252003 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= 0.340005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247369 6.731264 2 0.292346 7.955147 3 0.339824 9.247069 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= 0.339824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247379 6.731522 2 0.292355 7.955376 3 0.339832 9.247304 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.798849813763994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7977 % Double Excitation Contribution : 94.2023 % ||T1||/||T2|| : 0.2481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.074653 | | 6 5 | 1 2 | 46 | | -0.223346 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.722660 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.236610 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.557960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.048157 Printed all double excitations greater than 0.194116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9554 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 | | +=============================================================================+ | 1 2 | 3 1 | 24 | | -0.006366 | | 1 2 | 8 1 | 29 | | -0.005757 | | 2 1 | 5 3 | 19 | | -0.009496 | | 4 3 | 1 1 | 35 | | -0.006366 | | 4 3 | 2 1 | 36 | | -0.005757 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.485589 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.485589 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.485589 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.485589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.003101 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7113 % Double Excitation Contribution : 99.2887 % ||T1||/||T2|| : 0.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.034440 | | 6 5 | 1 2 | 46 | | -0.071514 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.431769 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.823758 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.221870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.016868 Printed all double excitations greater than 0.199287 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= 0.292355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249628 6.792728 2 0.294502 8.013821 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= 0.294502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249530 6.790053 2 0.294407 8.011220 Converged root to diff. 0.000096 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.844275054826866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9217 % Double Excitation Contribution : 94.0783 % ||T1||/||T2|| : 0.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.075442 | | 6 5 | 1 2 | 46 | | -0.225785 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.722450 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.235930 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.557422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.048669 Printed all double excitations greater than 0.193988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0241 % Double Excitation Contribution : 99.9759 % ||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 | | +=============================================================================+ | 1 2 | 3 1 | 24 | | -0.006371 | | 1 2 | 8 1 | 29 | | -0.005780 | | 2 1 | 5 3 | 19 | | -0.009499 | | 4 3 | 1 1 | 35 | | -0.006371 | | 4 3 | 2 1 | 36 | | -0.005780 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.485336 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.485336 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.485336 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.485336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.003105 Printed all double excitations greater than 0.199976 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251572 6.845619 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251482 6.843183 Converged root to diff. 0.000090 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.887199632398861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0324 % Double Excitation Contribution : 93.9676 % ||T1||/||T2|| : 0.2534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.076145 | | 6 5 | 1 2 | 46 | | -0.227938 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.722299 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.235318 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.556892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.049122 Printed all double excitations greater than 0.193874 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.381463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1960166138 5.3338833902 2 0.2578840578 7.0173821794 3 0.2773682287 7.5475734397 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.942665378687565 @@ 2 2 -108.880797934670767 @@ 2 3 -108.861313763773964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7564 % Double Excitation Contribution (+/-): 2.5880 % / 95.6556 % ||T1||/||T2|| : 0.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.098595 | | 2 1 | 2 3 | 16 | | -0.035247 | | 6 5 | 1 2 | 46 | | -0.075057 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.643987 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220678 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.658047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.026506 Printed all double excitations greater than 0.198236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1157 % Double Excitation Contribution (+/-): 34.0606 % / 54.8237 % ||T1||/||T2|| : 0.3536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | -0.325964 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.226272 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.573003 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.591443 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.345822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.066680 Printed all double excitations greater than 0.188557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1530 % Double Excitation Contribution (+/-): 0.1307 % / 99.7162 % ||T1||/||T2|| : 0.0391 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 | 24 | | -0.021809 | | 1 2 | 8 1 | 29 | | -0.009231 | | 2 1 | 5 3 | 19 | | 0.018800 | | 4 3 | 1 1 | 35 | | -0.021810 | | 4 3 | 2 1 | 36 | | -0.009231 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.489853 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.489854 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.489854 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.489852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.007824 Printed all double excitations greater than 0.199847 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= 0.277368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201118 5.472698 2 0.263804 7.178468 3 0.282475 7.686542 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= 0.282475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200879 5.466208 2 0.263534 7.171132 3 0.282237 7.680071 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= 0.282237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200891 5.466512 2 0.263546 7.171440 3 0.282249 7.680373 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.856433455838598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6913 % Double Excitation Contribution (+/-): 2.6256 % / 95.6831 % ||T1||/||T2|| : 0.1312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.100595 | | 2 1 | 2 3 | 16 | | -0.035295 | | 6 5 | 1 2 | 46 | | -0.067517 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.644094 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220440 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.657387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.026010 Printed all double excitations greater than 0.198302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7816 % Double Excitation Contribution (+/-): 33.7328 % / 54.4856 % ||T1||/||T2|| : 0.3654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | -0.335572 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.227041 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.570275 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.589161 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.344299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.068649 Printed all double excitations greater than 0.187849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1549 % Double Excitation Contribution (+/-): 0.1303 % / 99.7147 % ||T1||/||T2|| : 0.0394 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 | 24 | | -0.022005 | | 1 2 | 8 1 | 29 | | -0.009258 | | 2 1 | 5 3 | 19 | | 0.018822 | | 4 3 | 1 1 | 35 | | -0.022005 | | 4 3 | 2 1 | 36 | | -0.009258 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.489669 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.489669 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.489669 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.489669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.007873 Printed all double excitations greater than 0.199845 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= 0.263546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201756 5.490063 2 0.264541 7.198514 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= 0.264541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201710 5.488815 2 0.264494 7.197250 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.874187913887553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6834 % Double Excitation Contribution (+/-): 2.6324 % / 95.6842 % ||T1||/||T2|| : 0.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.100965 | | 2 1 | 2 3 | 16 | | -0.035306 | | 6 5 | 1 2 | 46 | | -0.066339 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.644102 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220425 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.657283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.025949 Printed all double excitations greater than 0.198309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8907 % Double Excitation Contribution (+/-): 33.6795 % / 54.4298 % ||T1||/||T2|| : 0.3674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | -0.337114 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.227144 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.569828 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.588787 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.344087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.068966 Printed all double excitations greater than 0.187733 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204513 5.565094 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204392 5.561776 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204397 5.561921 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.934285160671067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6550 % Double Excitation Contribution (+/-): 2.6496 % / 95.6954 % ||T1||/||T2|| : 0.1297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.102013 | | 2 1 | 2 3 | 16 | | -0.035335 | | 6 5 | 1 2 | 46 | | -0.062364 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.644172 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220286 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.656872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.025729 Printed all double excitations greater than 0.198338 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.413347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2436635134 6.6304214824 2 0.2888263874 7.8593657987 3 0.3361904984 9.1482088197 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.895018479060539 @@ 3 2 -108.849855605063325 @@ 3 3 -108.802491494106675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5868 % Double Excitation Contribution : 94.4132 % ||T1||/||T2|| : 0.2433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.073267 | | 7 5 | 1 2 | 46 | | 0.219138 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.237835 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.722982 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.558858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.047273 Printed all double excitations greater than 0.194333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8594 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 | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.006372 | | 1 3 | 8 1 | 32 | | -0.005717 | | 3 1 | 5 3 | 19 | | 0.009495 | | 4 2 | 1 1 | 22 | | 0.006372 | | 4 2 | 2 1 | 23 | | 0.005717 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.486036 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.486036 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.486036 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.486036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.003096 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6684 % Double Excitation Contribution : 99.3316 % ||T1||/||T2|| : 0.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.034025 | | 7 5 | 1 2 | 46 | | 0.068874 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.434259 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.219969 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.823453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.016351 Printed all double excitations greater than 0.199330 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= 0.336190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247552 6.736240 2 0.292523 7.959950 3 0.340005 9.252003 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= 0.340005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247369 6.731264 2 0.292346 7.955147 3 0.339824 9.247069 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= 0.339824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247379 6.731522 2 0.292355 7.955376 3 0.339832 9.247304 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.798849813812055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7977 % Double Excitation Contribution : 94.2023 % ||T1||/||T2|| : 0.2481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.074653 | | 7 5 | 1 2 | 46 | | 0.223346 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.236610 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.722660 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.557960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.048157 Printed all double excitations greater than 0.194116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9554 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 | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.006366 | | 1 3 | 8 1 | 32 | | -0.005757 | | 3 1 | 5 3 | 19 | | 0.009496 | | 4 2 | 1 1 | 22 | | 0.006366 | | 4 2 | 2 1 | 23 | | 0.005757 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.485589 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.485589 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.485589 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.485589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.003101 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7113 % Double Excitation Contribution : 99.2887 % ||T1||/||T2|| : 0.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.034440 | | 7 5 | 1 2 | 46 | | 0.071514 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.431769 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.221870 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.823758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.016868 Printed all double excitations greater than 0.199287 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= 0.292355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249628 6.792728 2 0.294502 8.013821 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= 0.294502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249530 6.790053 2 0.294407 8.011220 Converged root to diff. 0.000096 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.844275054826255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9217 % Double Excitation Contribution : 94.0783 % ||T1||/||T2|| : 0.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.075442 | | 7 5 | 1 2 | 46 | | 0.225785 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.235930 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.722450 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.557422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.048669 Printed all double excitations greater than 0.193988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0241 % Double Excitation Contribution : 99.9759 % ||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 | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.006371 | | 1 3 | 8 1 | 32 | | -0.005780 | | 3 1 | 5 3 | 19 | | 0.009499 | | 4 2 | 1 1 | 22 | | 0.006371 | | 4 2 | 2 1 | 23 | | 0.005780 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.485336 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.485336 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.485336 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.485336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.003105 Printed all double excitations greater than 0.199976 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251572 6.845619 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251482 6.843183 Converged root to diff. 0.000090 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.887199632398861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0324 % Double Excitation Contribution : 93.9676 % ||T1||/||T2|| : 0.2534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.076145 | | 7 5 | 1 2 | 46 | | 0.227938 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.235318 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.722299 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.556892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.049122 Printed all double excitations greater than 0.193874 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.381463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1960166138 5.3338833901 2 0.2578840578 7.0173821790 3 0.2773682307 7.5475734934 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.942665378692027 @@ 3 2 -108.880797934686782 @@ 3 3 -108.861313761801227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7564 % Double Excitation Contribution (+/-): 2.5880 % / 95.6556 % ||T1||/||T2|| : 0.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.098595 | | 3 1 | 2 3 | 16 | | -0.035247 | | 7 5 | 1 2 | 46 | | -0.075057 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.643987 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220678 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.658047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.026506 Printed all double excitations greater than 0.198236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1157 % Double Excitation Contribution (+/-): 34.0606 % / 54.8237 % ||T1||/||T2|| : 0.3536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.325964 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.591443 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.226272 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.573003 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.345821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.066680 Printed all double excitations greater than 0.188557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1530 % Double Excitation Contribution (+/-): 0.1307 % / 99.7162 % ||T1||/||T2|| : 0.0391 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 | 27 | | -0.021809 | | 1 3 | 8 1 | 32 | | -0.009231 | | 3 1 | 5 3 | 19 | | -0.018800 | | 4 2 | 1 1 | 22 | | 0.021810 | | 4 2 | 2 1 | 23 | | 0.009231 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.489854 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.489852 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.489852 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.489854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.007824 Printed all double excitations greater than 0.199847 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= 0.277368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201118 5.472698 2 0.263804 7.178468 3 0.282475 7.686542 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= 0.282475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200879 5.466208 2 0.263534 7.171132 3 0.282237 7.680071 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= 0.282237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200891 5.466512 2 0.263546 7.171440 3 0.282249 7.680373 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.856433455945961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6913 % Double Excitation Contribution (+/-): 2.6256 % / 95.6831 % ||T1||/||T2|| : 0.1312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.100595 | | 3 1 | 2 3 | 16 | | -0.035295 | | 7 5 | 1 2 | 46 | | -0.067517 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.644094 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220440 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.657387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.026010 Printed all double excitations greater than 0.198302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7816 % Double Excitation Contribution (+/-): 33.7328 % / 54.4856 % ||T1||/||T2|| : 0.3654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.335572 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.589161 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.227041 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.570275 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.344299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.068649 Printed all double excitations greater than 0.187849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1549 % Double Excitation Contribution (+/-): 0.1303 % / 99.7147 % ||T1||/||T2|| : 0.0394 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 | 27 | | -0.022005 | | 1 3 | 8 1 | 32 | | -0.009258 | | 3 1 | 5 3 | 19 | | -0.018822 | | 4 2 | 1 1 | 22 | | 0.022005 | | 4 2 | 2 1 | 23 | | 0.009258 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.489669 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.489669 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.489669 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.489669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.007873 Printed all double excitations greater than 0.199845 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= 0.263546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201756 5.490063 2 0.264541 7.198514 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= 0.264541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201710 5.488815 2 0.264494 7.197250 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.874187913886317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6834 % Double Excitation Contribution (+/-): 2.6324 % / 95.6842 % ||T1||/||T2|| : 0.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.100965 | | 3 1 | 2 3 | 16 | | -0.035306 | | 7 5 | 1 2 | 46 | | -0.066339 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.644102 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220425 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.657283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.025949 Printed all double excitations greater than 0.198309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8907 % Double Excitation Contribution (+/-): 33.6795 % / 54.4298 % ||T1||/||T2|| : 0.3674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.337114 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.588787 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.227144 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.569828 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.344087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.068966 Printed all double excitations greater than 0.187733 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204513 5.565094 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204392 5.561776 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204397 5.561921 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.934285160671180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6550 % Double Excitation Contribution (+/-): 2.6496 % / 95.6954 % ||T1||/||T2|| : 0.1297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.102013 | | 3 1 | 2 3 | 16 | | -0.035335 | | 7 5 | 1 2 | 46 | | -0.062364 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.644172 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.220286 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.656872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.025729 Printed all double excitations greater than 0.198338 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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= 0.356351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2297231064 6.2510837113 2 0.2794527961 7.6042974042 3 0.2945383103 8.0147951252 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.908958886064369 @@ 4 2 -108.859229196372482 @@ 4 3 -108.844143682242134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009519 | | 3 2 | 5 1 | 14 | | 0.009519 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493435 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493435 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493435 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.002692 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7994 % Double Excitation Contribution : 99.2006 % ||T1||/||T2|| : 0.0898 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 | 17 | | 0.058337 | | 2 3 | 2 1 | 18 | | -0.020623 | | 3 2 | 1 1 | 10 | | 0.058337 | | 3 2 | 2 1 | 11 | | -0.020623 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.298186 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.608867 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.608867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9154 Printed all single excitations greater than 0.017882 Printed all double excitations greater than 0.199199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4694 % Double Excitation Contribution : 99.5306 % ||T1||/||T2|| : 0.0687 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 | 17 | | 0.045504 | | 2 3 | 2 1 | 18 | | -0.014865 | | 3 2 | 1 1 | 10 | | 0.045504 | | 3 2 | 2 1 | 11 | | -0.014865 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.644729 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.238412 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.644729 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.238412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.013702 Printed all double excitations greater than 0.199530 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= 0.294538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231796 6.307497 2 0.282100 7.676341 3 0.296838 8.077360 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= 0.296838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231721 6.305438 2 0.282007 7.673799 3 0.296753 8.075067 Converged root to diff. 0.000084 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.841928731770579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0182 % Double Excitation Contribution : 99.9818 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009527 | | 3 2 | 5 1 | 14 | | 0.009527 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493432 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493432 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493432 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.002695 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8510 % Double Excitation Contribution : 99.1490 % ||T1||/||T2|| : 0.0926 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 | 17 | | 0.060323 | | 2 3 | 2 1 | 18 | | -0.021096 | | 3 2 | 1 1 | 10 | | 0.060323 | | 3 2 | 2 1 | 11 | | -0.021096 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.295218 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.203021 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.605757 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.203021 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.605757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.018450 Printed all double excitations greater than 0.199147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4603 % Double Excitation Contribution : 99.5397 % ||T1||/||T2|| : 0.0680 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 | 17 | | 0.045097 | | 2 3 | 2 1 | 18 | | -0.014621 | | 3 2 | 1 1 | 10 | | 0.045097 | | 3 2 | 2 1 | 11 | | -0.014621 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.641600 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.248433 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.641600 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.248433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.013569 Printed all double excitations greater than 0.199539 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= 0.282007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232204 6.318605 2 0.282614 7.690315 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= 0.282614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232185 6.318067 2 0.282589 7.689647 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.856092653474107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009526 | | 3 2 | 5 1 | 14 | | 0.009526 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493432 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493432 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493432 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.002694 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8637 % Double Excitation Contribution : 99.1363 % ||T1||/||T2|| : 0.0933 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 | 17 | | 0.060802 | | 2 3 | 2 1 | 18 | | -0.021212 | | 3 2 | 1 1 | 10 | | 0.060802 | | 3 2 | 2 1 | 11 | | -0.021212 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.294599 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.205583 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.604919 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.205583 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.604919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.018587 Printed all double excitations greater than 0.199134 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233789 6.361728 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233739 6.360358 Converged root to diff. 0.000050 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.904943135368228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0182 % Double Excitation Contribution : 99.9818 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009533 | | 3 2 | 5 1 | 14 | | 0.009533 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493431 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493431 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493431 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.002696 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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= 0.370173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1551619423 4.2221712277 2 0.2079722098 5.6592117065 3 0.3129397388 8.5155234674 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.983520050172288 @@ 4 2 -108.930709782685767 @@ 4 3 -108.825742253694699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1877 % Double Excitation Contribution (+/-): 0.0608 % / 99.7515 % ||T1||/||T2|| : 0.0434 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 | 17 | | 0.028212 | | 2 3 | 5 1 | 21 | | 0.009220 | | 3 2 | 1 1 | 10 | | 0.028212 | | 3 2 | 5 1 | 14 | | 0.009220 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.481077 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489578 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.481077 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.008666 Printed all double excitations greater than 0.199812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5187 % Double Excitation Contribution (+/-): 0.2027 % / 99.2786 % ||T1||/||T2|| : 0.0722 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 | 17 | | -0.049496 | | 3 2 | 1 1 | 10 | | 0.049496 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.459789 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.504816 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.459789 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.504816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.014404 Printed all double excitations greater than 0.199481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9362 % Double Excitation Contribution (+/-): 11.4574 % / 86.6063 % ||T1||/||T2|| : 0.1405 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 | 17 | | 0.090612 | | 2 3 | 2 1 | 18 | | -0.034919 | | 3 2 | 1 1 | 10 | | -0.090612 | | 3 2 | 2 1 | 11 | | 0.034919 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.379074 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.425558 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.226517 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.349940 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.425558 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.349940 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.226517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.027830 Printed all double excitations greater than 0.198054 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= 0.312940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157278 4.279765 2 0.210437 5.726286 3 0.315410 8.582750 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= 0.315410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157189 4.277319 2 0.210333 5.723465 3 0.315307 8.579931 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= 0.315307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157192 4.277422 2 0.210338 5.723583 3 0.315311 8.580043 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.823371218201245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1870 % Double Excitation Contribution (+/-): 0.0607 % / 99.7523 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.028144 | | 2 3 | 5 1 | 21 | | 0.009228 | | 3 2 | 1 1 | 10 | | 0.028144 | | 3 2 | 5 1 | 14 | | 0.009228 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.481152 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489520 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.481152 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.008650 Printed all double excitations greater than 0.199813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5184 % Double Excitation Contribution (+/-): 0.1984 % / 99.2832 % ||T1||/||T2|| : 0.0722 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 | 17 | | -0.049477 | | 3 2 | 1 1 | 10 | | 0.049477 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.460896 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.504037 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.460896 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.504037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.014401 Printed all double excitations greater than 0.199481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0283 % Double Excitation Contribution (+/-): 11.4565 % / 86.5153 % ||T1||/||T2|| : 0.1439 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 | 17 | | 0.092934 | | 2 3 | 2 1 | 18 | | -0.035347 | | 3 2 | 1 1 | 10 | | -0.092934 | | 3 2 | 2 1 | 11 | | 0.035347 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.374563 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.424901 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.226450 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.352391 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.424901 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.352391 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.226450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.028483 Printed all double excitations greater than 0.197961 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= 0.210338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160836 4.376568 2 0.214553 5.838282 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= 0.214553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160694 4.372715 2 0.214391 5.833866 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= 0.214391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160700 4.372864 2 0.214397 5.834035 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.924285161047550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1861 % Double Excitation Contribution (+/-): 0.0604 % / 99.7535 % ||T1||/||T2|| : 0.0432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.028053 | | 2 3 | 5 1 | 21 | | 0.009241 | | 3 2 | 1 1 | 10 | | 0.028053 | | 3 2 | 5 1 | 14 | | 0.009241 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.481473 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489241 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.481473 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.008628 Printed all double excitations greater than 0.199814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5188 % Double Excitation Contribution (+/-): 0.1912 % / 99.2900 % ||T1||/||T2|| : 0.0722 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 | 17 | | -0.049482 | | 3 2 | 1 1 | 10 | | 0.049482 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.462785 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.502699 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.462785 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.502699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.014406 Printed all double excitations greater than 0.199481 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162459 4.420743 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162402 4.419195 Converged root to diff. 0.000057 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.976279559029436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1857 % Double Excitation Contribution (+/-): 0.0604 % / 99.7539 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.028012 | | 2 3 | 5 1 | 21 | | 0.009247 | | 3 2 | 1 1 | 10 | | 0.028012 | | 3 2 | 5 1 | 14 | | 0.009247 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.481545 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489178 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.481545 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.008618 Printed all double excitations greater than 0.199814 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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= 0.557931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0077465042 0.2107931014 2 0.0895181541 2.4359128854 3 0.3490275224 9.4975220108 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.130935488330735 @@ 5 2 -109.049163838393866 @@ 5 3 -108.789654470147241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6133 % Double Excitation Contribution : 3.3867 % ||T1||/||T2|| : 5.3411 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 | 43 | | -0.678930 | | 7 3 | 1 1 | 51 | | -0.678930 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | 3449 | 0.043833 | | 7 3 3 3 | 8 3 1 1 | 58 49 | 4090 | 0.043833 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.059254 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.059254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.196584 Printed all double excitations greater than 0.036806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7070 % Double Excitation Contribution : 3.2930 % ||T1||/||T2|| : 5.4192 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 | 43 | | 0.694361 | | 7 3 | 1 1 | 51 | | -0.694361 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.074294 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.074294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8758 % Double Excitation Contribution : 7.1242 % ||T1||/||T2|| : 3.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.932283 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 2 2 | 26 15 | 1202 | 0.057036 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.112007 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.054741 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.061610 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.054741 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.061610 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.068694 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.068694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.192744 Printed all double excitations greater than 0.053383 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= 0.349028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101686 2.767016 2 0.117502 3.197405 3 0.377821 10.281019 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= 0.377821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092212 2.509213 2 0.114380 3.112433 3 0.374145 10.181012 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= 0.374145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093468 2.543404 2 0.114789 3.123577 3 0.374618 10.193888 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= 0.374618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093320 2.539378 2 0.114739 3.122196 3 0.374564 10.192408 Converged root to diff. 0.000054 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.764117866177131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7307 % Double Excitation Contribution : 3.2693 % ||T1||/||T2|| : 5.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.286384 | | 6 2 | 1 1 | 43 | | -0.657672 | | 7 3 | 1 1 | 51 | | -0.657672 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061572 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5111 % Double Excitation Contribution : 3.4889 % ||T1||/||T2|| : 5.2595 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 | 43 | | 0.693354 | | 7 3 | 1 1 | 51 | | -0.693354 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.074144 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.074144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5342 % Double Excitation Contribution : 7.4658 % ||T1||/||T2|| : 3.5206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.907003 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.117082 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.059286 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.060306 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.059286 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.060306 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.074831 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.074831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.192389 Printed all double excitations greater than 0.054647 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= 0.114739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137499 3.741536 2 0.155778 4.238928 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= 0.155778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134556 3.661459 2 0.148544 4.042089 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= 0.148544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135090 3.675977 2 0.149872 4.078213 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= 0.149872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134993 3.673350 2 0.149630 4.071639 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= 0.149630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135010 3.673815 2 0.149668 4.072684 Converged root to diff. -0.000038 for root 2 in 6 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.989013598205489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2919 % Double Excitation Contribution : 3.7081 % ||T1||/||T2|| : 5.0959 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 | 43 | | 0.692262 | | 7 3 | 1 1 | 51 | | -0.692262 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.039662 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.039662 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.073678 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.073678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5626 % Double Excitation Contribution : 3.4374 % ||T1||/||T2|| : 5.3002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.404938 | | 6 2 | 1 1 | 43 | | -0.625057 | | 7 3 | 1 1 | 51 | | -0.625057 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.040989 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.037972 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.037972 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061341 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037080 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136070 3.702652 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135997 3.700658 Converged root to diff. 0.000073 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.002685300632479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2790 % Double Excitation Contribution : 3.7210 % ||T1||/||T2|| : 5.0867 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 | 43 | | 0.692198 | | 7 3 | 1 1 | 51 | | -0.692198 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.040261 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.040261 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.073646 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.073646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196244 Printed all double excitations greater than 0.038580 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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= 0.229814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0174045523 0.4736019603 2 0.0704993382 1.9183845772 3 0.2174964834 5.9183803728 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.121277440183221 @@ 5 2 -109.068182654349428 @@ 5 3 -108.921185509156658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3707 % Double Excitation Contribution (+/-): 0.1433 % / 0.4860 % ||T1||/||T2|| : 12.5658 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 | 43 | | 0.693524 | | 7 3 | 1 1 | 51 | | 0.693524 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004577 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004837 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009320 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006117 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005534 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009320 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006117 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005534 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004577 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004837 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009674 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006137 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003924 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003247 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006195 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004027 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010902 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005245 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004491 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003607 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.006137 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004027 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003607 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005245 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004491 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004491 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009674 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009339 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004301 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003653 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003598 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003711 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010902 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003924 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003247 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006195 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004364 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004364 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003384 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003759 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012702 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007159 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004314 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012702 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004314 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003978 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006064 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003758 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003566 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003721 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008890 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003802 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003277 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003978 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007312 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006353 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005116 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004521 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014107 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003491 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013111 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004824 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008284 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004521 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004882 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013111 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012702 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004314 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003384 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003759 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012702 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007159 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004314 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006064 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003758 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003566 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003721 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008890 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003978 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003802 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003277 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003978 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013111 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007312 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006353 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005116 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008284 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013111 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004824 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004521 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004521 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014107 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003491 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004882 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003711 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009339 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004301 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003653 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004491 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4026 % Double Excitation Contribution (+/-): 0.0966 % / 0.5008 % ||T1||/||T2|| : 12.8994 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 | 43 | | 0.701275 | | 7 3 | 1 1 | 51 | | -0.701275 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004204 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008391 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005180 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005930 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008391 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005180 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.005930 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004204 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.007794 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.006134 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005806 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012771 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005100 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003969 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003127 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005203 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003935 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008942 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004252 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005295 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003246 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004787 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005186 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004188 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005806 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003935 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003246 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004252 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005295 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005186 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006102 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007794 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012771 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005100 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004787 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004188 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006134 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008942 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003969 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003127 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005203 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003884 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003884 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.003116 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003116 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003380 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003522 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012481 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007034 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004293 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004724 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003644 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003990 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003806 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007739 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003647 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003738 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005345 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003375 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003284 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004081 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004486 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004153 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006896 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012993 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003251 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012788 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004758 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003467 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004170 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003953 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004679 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003380 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003522 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012481 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.007034 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004293 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004724 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003644 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003990 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003806 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007739 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003647 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003467 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004170 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003953 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003738 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005345 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004153 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003375 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003284 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004081 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012788 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004758 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004486 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006896 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.012993 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003251 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004679 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005977 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006505 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008462 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004877 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005831 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007219 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003643 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005977 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006505 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006102 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008462 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003643 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004877 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005831 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.003092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0534 % Double Excitation Contribution (+/-): 0.1335 % / 0.8131 % ||T1||/||T2|| : 10.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.966391 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.026167 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.026167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019459 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= 0.217496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.017452 0.474902 2 0.071153 1.936163 3 0.217814 5.927027 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= 0.217814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.017452 0.474880 2 0.071137 1.935723 3 0.217806 5.926811 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.920875680572209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3710 % Double Excitation Contribution (+/-): 0.1432 % / 0.4858 % ||T1||/||T2|| : 12.5688 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 | 43 | | 0.693471 | | 7 3 | 1 1 | 51 | | 0.693471 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004581 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004839 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009334 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006127 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005533 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009334 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006127 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005533 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004581 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004839 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009664 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006119 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003921 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003247 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006197 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004026 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010893 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005242 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004486 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003607 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.006119 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004026 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003607 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005242 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004486 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004486 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009664 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009326 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004297 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003651 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003597 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003707 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010893 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003921 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003247 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006197 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004366 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004366 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003380 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003757 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012699 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007159 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004313 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012699 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004313 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003980 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006067 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003758 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003564 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003720 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008891 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003800 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003274 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003980 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007306 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006349 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005115 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004521 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014109 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003492 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013108 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004823 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008281 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004521 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004882 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013108 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012699 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004313 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003380 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003757 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012699 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007159 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004313 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006067 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003758 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003564 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003720 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008891 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003980 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003800 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003274 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003980 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013108 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007306 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006349 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005115 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008281 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013108 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004823 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004521 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004521 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014109 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003492 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004882 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003707 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009326 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004297 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003651 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004486 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4022 % Double Excitation Contribution (+/-): 0.0964 % / 0.5014 % ||T1||/||T2|| : 12.8947 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 | 43 | | 0.701259 | | 7 3 | 1 1 | 51 | | -0.701259 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004210 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008419 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005192 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005935 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008419 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005192 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.005935 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004210 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.007923 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.006193 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005770 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012772 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005099 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003968 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003128 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005205 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003935 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008930 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004250 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005294 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003245 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004786 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005184 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004186 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005770 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003935 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003245 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004250 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005294 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005184 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006073 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007923 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012772 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005099 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004786 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004186 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006193 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008930 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003968 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003128 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005205 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003887 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003887 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.003115 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003115 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003380 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003522 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012482 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007035 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004294 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004725 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003642 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003991 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003806 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007741 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003651 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003750 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005353 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003376 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003285 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004081 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004487 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004157 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006854 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012986 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003250 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012788 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004759 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003468 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004170 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003952 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004680 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003380 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003522 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012482 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.007035 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004294 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004725 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003642 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003991 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003806 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007741 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003651 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003468 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004170 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003952 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003750 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005353 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004157 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003376 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003285 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004081 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012788 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004759 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004487 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006854 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.012986 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003250 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004680 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005978 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006506 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008459 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004876 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005832 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007220 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003641 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005978 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006506 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006073 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008459 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003641 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004876 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005832 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.003093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0533 % Double Excitation Contribution (+/-): 0.1335 % / 0.8133 % ||T1||/||T2|| : 10.2287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.966334 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.026185 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.026185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019460 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= 0.071137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.017975 0.489129 2 0.077943 2.120928 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= 0.077943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.017944 0.488285 2 0.077668 2.113450 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= 0.077668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.017945 0.488304 2 0.077679 2.113753 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.061002997234453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3746 % Double Excitation Contribution (+/-): 0.1418 % / 0.4836 % ||T1||/||T2|| : 12.6060 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 | 43 | | 0.692889 | | 7 3 | 1 1 | 51 | | 0.692889 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004631 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004862 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009467 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006196 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005531 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009467 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006196 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005531 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004631 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004862 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009617 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005861 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003902 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003248 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006223 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004019 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010848 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005222 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004429 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003612 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005861 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004019 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003612 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005222 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004429 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004455 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009617 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009210 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004266 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003638 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003587 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003667 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010848 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003902 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003248 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006223 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004398 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004398 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003351 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003732 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012659 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007138 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004306 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012659 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004306 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004000 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006104 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003737 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003533 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003703 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008908 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003782 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003235 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004000 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007228 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006307 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005101 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004515 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013975 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003464 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013071 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004815 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008254 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004515 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004877 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013071 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012659 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004306 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003351 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003732 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012659 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007138 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004306 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006104 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003737 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003533 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003703 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008908 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004000 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003782 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003235 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004000 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013071 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007228 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006307 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005101 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008254 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013071 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004815 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004515 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004515 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013975 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003464 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004877 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003667 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009210 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004266 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003638 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004455 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.003163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3975 % Double Excitation Contribution (+/-): 0.0943 % / 0.5082 % ||T1||/||T2|| : 12.8442 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 | 43 | | 0.701088 | | 7 3 | 1 1 | 51 | | -0.701088 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004279 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008686 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005310 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005986 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008686 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005310 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.005986 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004279 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009192 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.006771 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005333 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012796 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005083 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003962 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003133 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005214 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003932 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008829 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004232 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005280 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003243 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004773 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005173 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004172 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005333 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003932 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003243 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004232 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005280 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005173 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005767 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009192 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012796 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005083 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004773 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004172 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006771 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008829 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003962 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003133 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005214 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003916 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003916 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.003116 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003116 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003385 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003522 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012475 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007040 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004296 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004731 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003610 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003999 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003806 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007757 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003678 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003854 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005424 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003378 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003288 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004082 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004488 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004201 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006384 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013005 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003255 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012776 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004768 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003474 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004173 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003940 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004690 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003385 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003522 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012475 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.007040 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004296 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004731 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003610 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003999 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003806 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007757 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003678 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003474 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004173 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003940 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003854 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005424 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004201 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003378 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003288 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004082 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012776 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004768 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004488 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006384 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.013005 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003255 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004690 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005982 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006510 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008432 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004865 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005832 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007220 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003617 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005982 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006510 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005767 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008432 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003617 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004865 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005832 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.003105 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.017945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.018146 0.493769 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.018146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.018145 0.493755 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.120536829446081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3761 % Double Excitation Contribution (+/-): 0.1412 % / 0.4826 % ||T1||/||T2|| : 12.6211 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 | 43 | | 0.692684 | | 7 3 | 1 1 | 51 | | 0.692684 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004650 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004866 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009514 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006219 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005532 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009514 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006219 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005532 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004650 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004866 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009597 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005764 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003895 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003248 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006231 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004016 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010829 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005213 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004411 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003613 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005764 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004016 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003613 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005213 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004411 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004443 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009597 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009165 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004254 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003633 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003583 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003653 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010829 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003895 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003248 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006231 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004409 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004409 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003340 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003723 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012644 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007130 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004303 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012644 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004303 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004005 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006114 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003729 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003521 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003697 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008912 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003776 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003220 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004005 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007197 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006293 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005092 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004512 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013921 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003453 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013057 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004812 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008244 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004512 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004875 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013057 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012644 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004303 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003340 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003723 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012644 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007130 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004303 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006114 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003729 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003521 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003697 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008912 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004005 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003776 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003220 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004005 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013057 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007197 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006293 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005092 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008244 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013057 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004812 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004512 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004512 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013921 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003453 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004875 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003653 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009165 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004254 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003633 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004443 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.003159 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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= 0.538992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1232234340 3.3530802061 2 0.2341501090 6.3715485797 3 0.4706205667 12.8062370570 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.015458558513942 @@ 6 2 -108.904531883474803 @@ 6 3 -108.668061425830714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1136 % Double Excitation Contribution : 3.8864 % ||T1||/||T2|| : 4.9730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.976417 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.064761 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.073228 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.041578 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.041115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196075 Printed all double excitations greater than 0.039428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3316 % Double Excitation Contribution : 3.6684 % ||T1||/||T2|| : 5.1244 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 | 25 | | 0.972821 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.055316 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.056795 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.046503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0410 % Double Excitation Contribution : 64.9590 % ||T1||/||T2|| : 0.7345 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 | 9 | | -0.573589 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603107 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.250396 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | -0.167174 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.374702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.118391 Printed all double excitations greater than 0.161194 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= 0.470621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129757 3.530869 2 0.240183 6.535707 3 0.474908 12.922914 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= 0.474908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129381 3.520626 2 0.239829 6.526093 3 0.474654 12.915997 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= 0.474654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129402 3.521202 2 0.239849 6.526635 3 0.474672 12.916493 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.664009578859122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9635 % Double Excitation Contribution : 4.0365 % ||T1||/||T2|| : 4.8758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.975569 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.065683 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.077718 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.041138 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.042465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3020 % Double Excitation Contribution : 3.6980 % ||T1||/||T2|| : 5.1031 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 | 25 | | 0.972484 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.055000 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.057004 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.046099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9908 % Double Excitation Contribution : 64.0092 % ||T1||/||T2|| : 0.7499 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 | 9 | | -0.580977 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.598072 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.245666 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | -0.165540 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.374411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.119985 Printed all double excitations greater than 0.160012 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= 0.239849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145464 3.958266 2 0.255444 6.950986 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= 0.255444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144618 3.935245 2 0.254598 6.927966 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= 0.254598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144662 3.936449 2 0.254642 6.929172 Converged root to diff. -0.000044 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.884039592344251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5756 % Double Excitation Contribution : 4.4244 % ||T1||/||T2|| : 4.6478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.973302 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.067717 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.088245 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.045216 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.045848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2233 % Double Excitation Contribution : 3.7767 % ||T1||/||T2|| : 5.0476 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 | 25 | | 0.971517 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.054029 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.057199 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.044928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038868 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150143 4.085612 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149893 4.078789 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149904 4.079088 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.988778271759216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4415 % Double Excitation Contribution : 4.5585 % ||T1||/||T2|| : 4.5757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.972477 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068303 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.091602 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.047311 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.046985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195388 Printed all double excitations greater than 0.042701 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.554508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0885834243 2.4104775921 2 0.1991502107 5.4191529001 3 0.4887836356 13.3004793038 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.050098568249368 @@ 6 2 -108.939531781762611 @@ 6 3 -108.649898356908380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0273 % Double Excitation Contribution (+/-): 0.1805 % / 0.7922 % ||T1||/||T2|| : 10.0900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.984736 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026529 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.026312 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.021756 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | -0.020327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0921 % Double Excitation Contribution (+/-): 0.1167 % / 0.7912 % ||T1||/||T2|| : 10.4473 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 | 25 | | 0.978921 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.028420 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.019553 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.026802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9694 % Double Excitation Contribution (+/-): 8.4556 % / 73.5750 % ||T1||/||T2|| : 0.4680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.140459 | | 6 1 | 1 2 | 9 | | -0.383704 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.621257 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.238019 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.518139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.084781 Printed all double excitations greater than 0.181142 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= 0.488784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093884 2.554724 2 0.203951 5.549782 3 0.494092 13.444934 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= 0.494092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093491 2.544006 2 0.203593 5.540055 3 0.493688 13.433942 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= 0.493688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093520 2.544804 2 0.203620 5.540777 3 0.493723 13.434873 Converged root to diff. -0.000034 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.644959469441361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0149 % Double Excitation Contribution (+/-): 0.1768 % / 0.8083 % ||T1||/||T2|| : 10.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.984463 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026156 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.027453 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.022493 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | -0.020249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0909 % Double Excitation Contribution (+/-): 0.1155 % / 0.7936 % ||T1||/||T2|| : 10.4405 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 | 25 | | 0.978719 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.028245 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.019725 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.026650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0523 % Double Excitation Contribution (+/-): 7.8395 % / 71.1082 % ||T1||/||T2|| : 0.5164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.141390 | | 6 1 | 1 2 | 9 | | -0.422753 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.602648 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.228875 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.520476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.091765 Printed all double excitations greater than 0.177705 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= 0.203620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109456 2.978441 2 0.218809 5.954093 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= 0.218809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108825 2.961288 2 0.218190 5.937247 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= 0.218190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108851 2.961981 2 0.218214 5.937916 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.920467599947642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9750 % Double Excitation Contribution (+/-): 0.1652 % / 0.8598 % ||T1||/||T2|| : 9.8265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.983514 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024871 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.030675 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0877 % Double Excitation Contribution (+/-): 0.1118 % / 0.8004 % ||T1||/||T2|| : 10.4220 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 | 25 | | 0.977969 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.027547 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.020130 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.026041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019102 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113021 3.075453 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112877 3.071546 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112882 3.071680 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.025799808120269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9651 % Double Excitation Contribution (+/-): 0.1621 % / 0.8729 % ||T1||/||T2|| : 9.7787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.983229 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024493 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.031408 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020346 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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= 0.538992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1232234340 3.3530802061 2 0.2341501090 6.3715485797 3 0.4706205667 12.8062370570 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.015458558513942 @@ 7 2 -108.904531883474817 @@ 7 3 -108.668061425830714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1136 % Double Excitation Contribution : 3.8864 % ||T1||/||T2|| : 4.9730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.976417 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.064761 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.073228 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.041578 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.041115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196075 Printed all double excitations greater than 0.039428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3316 % Double Excitation Contribution : 3.6684 % ||T1||/||T2|| : 5.1244 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 | 28 | | 0.972821 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.055316 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.056795 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.046503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0410 % Double Excitation Contribution : 64.9590 % ||T1||/||T2|| : 0.7345 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 | 9 | | -0.573589 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.250396 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603107 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | -0.167174 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.374702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.118391 Printed all double excitations greater than 0.161194 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= 0.470621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129757 3.530869 2 0.240183 6.535707 3 0.474908 12.922914 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= 0.474908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129381 3.520626 2 0.239829 6.526093 3 0.474654 12.915997 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= 0.474654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129402 3.521202 2 0.239849 6.526635 3 0.474672 12.916493 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.664009578859122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9635 % Double Excitation Contribution : 4.0365 % ||T1||/||T2|| : 4.8758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.975569 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.065683 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.077718 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.041138 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.042465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3020 % Double Excitation Contribution : 3.6980 % ||T1||/||T2|| : 5.1031 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 | 28 | | 0.972484 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.055000 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.057004 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.046099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9908 % Double Excitation Contribution : 64.0092 % ||T1||/||T2|| : 0.7499 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 | 9 | | -0.580977 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.245666 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.598072 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | -0.165540 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.374411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.119985 Printed all double excitations greater than 0.160012 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= 0.239849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145464 3.958266 2 0.255444 6.950986 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= 0.255444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144618 3.935245 2 0.254598 6.927966 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= 0.254598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144662 3.936449 2 0.254642 6.929172 Converged root to diff. -0.000044 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.884039592344251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5756 % Double Excitation Contribution : 4.4244 % ||T1||/||T2|| : 4.6478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.973302 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.067717 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.045216 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.088245 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.045848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2233 % Double Excitation Contribution : 3.7767 % ||T1||/||T2|| : 5.0476 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 | 28 | | 0.971517 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.054029 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.057199 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.044928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038868 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150143 4.085612 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149893 4.078789 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149904 4.079088 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.988778271759230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4415 % Double Excitation Contribution : 4.5585 % ||T1||/||T2|| : 4.5757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.972477 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068303 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.047311 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.091602 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.046985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195388 Printed all double excitations greater than 0.042701 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.554508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0885834243 2.4104775921 2 0.1991502107 5.4191529001 3 0.4887836356 13.3004793038 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.050098568249368 @@ 7 2 -108.939531781762611 @@ 7 3 -108.649898356908395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0273 % Double Excitation Contribution (+/-): 0.1805 % / 0.7922 % ||T1||/||T2|| : 10.0900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.984736 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026529 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.026312 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.021756 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | -0.020327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0921 % Double Excitation Contribution (+/-): 0.1167 % / 0.7912 % ||T1||/||T2|| : 10.4473 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 | 28 | | 0.978921 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.028420 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.019553 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.026802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9694 % Double Excitation Contribution (+/-): 8.4556 % / 73.5750 % ||T1||/||T2|| : 0.4680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.140459 | | 7 1 | 1 2 | 9 | | -0.383704 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.238019 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.621257 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.518139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.084781 Printed all double excitations greater than 0.181142 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= 0.488784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093884 2.554724 2 0.203951 5.549782 3 0.494092 13.444934 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= 0.494092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093491 2.544006 2 0.203593 5.540055 3 0.493688 13.433942 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= 0.493688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093520 2.544804 2 0.203620 5.540777 3 0.493723 13.434873 Converged root to diff. -0.000034 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.644959469441361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0149 % Double Excitation Contribution (+/-): 0.1768 % / 0.8083 % ||T1||/||T2|| : 10.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.984463 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026156 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.027453 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.022493 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | -0.020249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0909 % Double Excitation Contribution (+/-): 0.1155 % / 0.7936 % ||T1||/||T2|| : 10.4405 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 | 28 | | 0.978719 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.028245 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.019725 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.026650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0523 % Double Excitation Contribution (+/-): 7.8395 % / 71.1082 % ||T1||/||T2|| : 0.5164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.141390 | | 7 1 | 1 2 | 9 | | -0.422753 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.228875 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.602648 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.520476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.091765 Printed all double excitations greater than 0.177705 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= 0.203620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109456 2.978441 2 0.218809 5.954093 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= 0.218809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108825 2.961288 2 0.218190 5.937247 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= 0.218190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108851 2.961981 2 0.218214 5.937916 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.920467599947642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9750 % Double Excitation Contribution (+/-): 0.1652 % / 0.8598 % ||T1||/||T2|| : 9.8265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.983514 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024871 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.030675 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0877 % Double Excitation Contribution (+/-): 0.1118 % / 0.8004 % ||T1||/||T2|| : 10.4220 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 | 28 | | 0.977969 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.027547 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.020130 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.026041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019102 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113021 3.075453 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112877 3.071546 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112882 3.071680 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.025799808120283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9651 % Double Excitation Contribution (+/-): 0.1621 % / 0.8729 % ||T1||/||T2|| : 9.7787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.983229 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024493 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.031408 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020346 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.792567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0027975589 -0.0761254492 2 0.0299612492 0.8152870644 3 0.6993256551 19.0296190902 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.141479551373720 @@ 8 2 -109.108720743271220 @@ 8 3 -108.439356337358006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8641 % Double Excitation Contribution : 2.1359 % ||T1||/||T2|| : 6.7690 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 | 18 | | -0.698604 | | 7 2 | 1 1 | 10 | | 0.698604 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.006481 | | 5 4 1 1 | 4 3 1 2 | 4 6 | 424 | 0.005858 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.006481 | | 1 4 5 1 | 10 2 2 2 | 81 5 | 417 | -0.005858 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.008730 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.008730 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011615 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012116 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.006498 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009847 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009847 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013483 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012039 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012116 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009847 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.006498 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009847 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013483 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011615 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012039 | | 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | -0.006051 | | 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | 0.006051 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006441 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006441 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023016 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008154 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023016 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008154 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.009107 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007960 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.007218 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007525 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014365 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006238 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.006238 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006483 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007926 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008648 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024223 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006483 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007926 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008648 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008638 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024223 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023016 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008154 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023016 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008154 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.009107 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007960 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.007218 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007525 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014365 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006483 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006483 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007926 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.006238 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007926 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006238 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024223 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024223 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008648 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008648 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008638 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012116 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.022027 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.007801 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009847 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010000 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006621 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.007101 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.009922 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016004 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006315 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.007217 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.020909 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.025802 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013483 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007523 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.016428 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006312 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009847 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009519 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.005890 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.009922 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.022027 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.007801 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012116 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009847 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.020909 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009847 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.007217 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006621 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007523 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.016428 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006312 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016004 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.025802 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013483 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006315 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010000 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.007101 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009519 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.005890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.005846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 0.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7839 % Double Excitation Contribution : 3.2161 % ||T1||/||T2|| : 5.4858 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 | 18 | | 0.695104 | | 7 2 | 1 1 | 10 | | 0.695104 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.073336 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.073336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196758 Printed all double excitations greater than 0.035867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4296 % Double Excitation Contribution : 98.5704 % ||T1||/||T2|| : 0.1204 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 | 19 | | -0.063029 | | 7 2 | 2 1 | 11 | | -0.063029 | | 8 1 | 1 3 | 7 | | -0.069434 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.674204 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.674204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.023913 Printed all double excitations greater than 0.198565 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= 0.699326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030468 0.829086 2 0.059510 1.619363 3 0.715170 19.460766 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= 0.715170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025656 0.698132 2 0.055205 1.502193 3 0.712743 19.394716 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= 0.712743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.026412 0.718696 2 0.055880 1.520583 3 0.713119 19.404961 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= 0.713119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.026296 0.715548 2 0.055777 1.517762 3 0.713061 19.403378 Converged root to diff. 0.000058 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.425620947775130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9788 % Double Excitation Contribution : 2.0212 % ||T1||/||T2|| : 6.9624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.698807 | | 7 2 | 1 1 | 10 | | 0.698807 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.006620 | | 5 4 1 1 | 4 3 1 2 | 4 6 | 424 | 0.005919 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.006620 | | 1 4 5 1 | 10 2 2 2 | 81 5 | 417 | -0.005919 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.008936 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.008936 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012082 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012274 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009594 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009594 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013655 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012701 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012274 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009594 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009594 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013655 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012082 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012701 | | 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | -0.006003 | | 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | 0.006003 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006480 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006480 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023304 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008222 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023304 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008222 | | 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | -0.005903 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.009218 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007889 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.007107 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007627 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014581 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.005982 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.005982 | | 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | 0.005986 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006689 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.006689 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006546 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007916 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008724 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024512 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006546 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007916 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008724 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008738 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024512 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023304 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008222 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023304 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008222 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.005982 | | 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | 0.005903 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.009218 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007889 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.007107 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007627 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014581 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.005982 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006546 | | 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | -0.005986 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006546 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007916 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.006689 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007916 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006689 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024512 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024512 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008724 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008724 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008738 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012274 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.014543 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009594 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010084 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006642 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.007114 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.009175 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016471 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006304 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.007349 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.005753 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.014779 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.023592 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013655 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007571 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017089 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006297 | | 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | -0.005852 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009594 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009637 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006034 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.009175 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.014543 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012274 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009594 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.014779 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009594 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.007349 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.005753 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006642 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007571 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017089 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006297 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016471 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.023592 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013655 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006304 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010084 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.007114 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009637 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006034 | | 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | 0.005852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.005687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8188 % Double Excitation Contribution : 3.1812 % ||T1||/||T2|| : 5.5167 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 | 18 | | 0.695061 | | 7 2 | 1 1 | 10 | | 0.695061 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.073935 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.073935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7081 % Double Excitation Contribution : 98.2919 % ||T1||/||T2|| : 0.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | -0.072007 | | 7 2 | 2 1 | 11 | | -0.072007 | | 8 1 | 1 3 | 7 | | -0.071180 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.669365 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.669365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.026139 Printed all double excitations greater than 0.198285 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= 0.055777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119583 3.254010 2 0.141408 3.847899 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= 0.141408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113427 3.086517 2 0.135609 3.690107 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= 0.135609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113872 3.098613 2 0.136027 3.701487 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= 0.136027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113841 3.097778 2 0.135998 3.700700 Converged root to diff. 0.000029 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.002683764603987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6688 % Double Excitation Contribution : 2.3312 % ||T1||/||T2|| : 6.4728 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 | 18 | | -0.696671 | | 7 2 | 1 1 | 10 | | 0.696671 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007339 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007339 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.009815 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.009815 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013470 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012640 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.025751 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009330 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.008940 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.010725 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008237 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.010725 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008237 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.021231 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.012489 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.008940 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014038 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014792 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012640 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.021231 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.012489 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.008940 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.025751 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009330 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.008940 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014038 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013470 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014792 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006742 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006742 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024000 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008391 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024000 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008391 | | 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | -0.006118 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.009508 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007437 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006542 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007849 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.015172 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.006505 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.006505 | | 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | 0.008644 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008119 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008119 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006704 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007790 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008914 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025186 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006704 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007790 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008914 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008990 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025186 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024000 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008391 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024000 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008391 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.006505 | | 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | 0.006118 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.009508 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007437 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006542 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007849 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.015172 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.006505 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006704 | | 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | -0.008644 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006704 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007790 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008119 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007790 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008119 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025186 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025186 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008914 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008914 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008990 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012640 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.009438 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006606 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.008940 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010179 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006639 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.007081 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017527 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006155 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.007627 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015016 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014038 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007637 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018849 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006141 | | 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | -0.006109 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.009766 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.008940 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009964 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006410 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.009438 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006606 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012640 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.008940 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.009766 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.008940 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.007627 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006639 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007637 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018849 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006141 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017527 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015016 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014038 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006155 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010179 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.007081 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009964 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006410 | | 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | 0.006109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197655 Printed all double excitations greater than 0.006107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2797 % Double Excitation Contribution : 3.7203 % ||T1||/||T2|| : 5.0872 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 | 18 | | 0.692201 | | 7 2 | 1 1 | 10 | | 0.692201 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.073646 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.073646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196244 Printed all double excitations greater than 0.038576 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115502 3.142979 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115382 3.139698 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115390 3.139931 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.023291659331122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6548 % Double Excitation Contribution : 2.3452 % ||T1||/||T2|| : 6.4529 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 | 18 | | -0.696595 | | 7 2 | 1 1 | 10 | | 0.696595 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007358 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007358 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.009833 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.009833 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013493 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012643 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.026171 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009501 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.008930 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.010830 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008283 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.010830 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008283 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.021571 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.012644 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.008930 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014041 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014831 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012643 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.021571 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.012644 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.008930 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.026171 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009501 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.008930 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014041 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013493 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014831 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006749 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006749 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024007 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008393 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024007 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008393 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.009512 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007422 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006525 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007850 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.015180 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.006513 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.006513 | | 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | 0.008698 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008144 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008144 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006706 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007785 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008917 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025192 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006706 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007785 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008917 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008993 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025192 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024007 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008393 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024007 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008393 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.006513 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.009512 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007422 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006525 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007850 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.015180 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.006513 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006706 | | 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | -0.008698 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006706 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007785 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008144 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007785 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008144 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025192 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025192 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008917 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008917 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008993 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012643 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.009871 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006782 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.008930 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010176 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006637 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.007079 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017537 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006150 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.007628 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.014843 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014041 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007636 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018875 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006136 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.009926 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.008930 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.009969 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006416 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.009871 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006782 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012643 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.008930 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.009926 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.008930 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.007628 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006637 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007636 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018875 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006136 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017537 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.014843 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014041 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006150 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010176 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.007079 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.009969 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197641 Printed all double excitations greater than 0.006126 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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= 0.720316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0218760123 0.5952765744 2 0.0542135594 1.4752259937 3 0.5921652510 16.1136361619 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.116805980253673 @@ 8 2 -109.084468433125693 @@ 8 3 -108.546516741465751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4146 % Double Excitation Contribution (+/-): 0.1136 % / 0.4718 % ||T1||/||T2|| : 13.0317 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 | 18 | | 0.702195 | | 7 2 | 1 1 | 10 | | 0.702195 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003846 | | 5 4 1 1 | 4 3 1 2 | 4 6 | (-) 424 | -0.003160 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003846 | | 1 4 5 1 | 10 2 2 2 | 81 5 | (-) 417 | -0.003160 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005596 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005596 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007070 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006480 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004297 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006480 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004297 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.008040 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003412 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008075 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.008040 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003175 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007070 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003412 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003123 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003123 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003732 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003732 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012376 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004257 | | 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003300 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003475 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.006946 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004661 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003795 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003270 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003910 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003764 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007578 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003404 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004783 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003777 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.010050 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012502 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003150 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003358 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003411 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004127 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.004001 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003218 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005779 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004674 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003248 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004050 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004452 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004576 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012714 | | 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003300 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003475 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.006946 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012376 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004257 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004661 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003795 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003270 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003910 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003764 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007578 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003404 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003248 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004783 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003358 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003411 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.004001 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003777 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004050 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004127 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005779 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004674 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012714 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004452 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.010050 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012502 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003150 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003218 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004576 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005898 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006413 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004996 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004305 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005314 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003679 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.003825 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005189 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003928 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003079 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009884 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.008793 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007143 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003931 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008957 | | 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003179 | | 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003238 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005115 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003291 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.003825 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008075 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003175 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005898 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006413 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004996 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009884 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003928 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003079 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003931 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008957 | | 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003179 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005189 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.008793 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007143 | | 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003238 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004305 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005314 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003679 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005115 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.003060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9776 % Double Excitation Contribution (+/-): 0.1273 % / 0.8950 % ||T1||/||T2|| : 9.8393 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 | 18 | | -0.701738 | | 7 2 | 1 1 | 10 | | 0.701738 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.038674 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.038674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7432 % Double Excitation Contribution (+/-): 0.7947 % / 97.4621 % ||T1||/||T2|| : 0.1332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.028242 | | 8 1 | 1 3 | 7 | | -0.120654 | | 8 1 | 3 3 | 9 | | -0.028294 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.681756 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.681756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.026406 Printed all double excitations greater than 0.198249 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= 0.592165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041310 1.124104 2 0.073149 1.990482 3 0.601844 16.377021 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= 0.601844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.040108 1.091396 2 0.071961 1.958145 3 0.601165 16.358526 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= 0.601165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.040189 1.093601 2 0.072041 1.960334 3 0.601210 16.359759 Converged root to diff. -0.000045 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.537471880678368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4158 % Double Excitation Contribution (+/-): 0.1069 % / 0.4773 % ||T1||/||T2|| : 13.0454 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 | 18 | | 0.701916 | | 7 2 | 1 1 | 10 | | 0.701916 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003957 | | 5 4 1 1 | 4 3 1 2 | 4 6 | (-) 424 | -0.003146 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003957 | | 1 4 5 1 | 10 2 2 2 | 81 5 | (-) 417 | -0.003146 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005712 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005712 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007186 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.007165 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004615 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.007165 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004615 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009822 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.003377 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003554 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007376 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009822 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.003377 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007186 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003554 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003119 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003119 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003779 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003779 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012436 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004273 | | 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003336 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003501 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.006985 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004688 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003749 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003211 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003943 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003786 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007643 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003504 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003223 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004990 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003923 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008945 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012729 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003197 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003361 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003433 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004146 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003989 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005805 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004709 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003263 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004065 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004468 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004618 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012765 | | 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003336 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003501 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.006985 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012436 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004273 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004688 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003749 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003211 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003943 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003786 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007643 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003504 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003263 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003223 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004990 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003361 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003433 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003989 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003923 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004065 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004146 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005805 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004709 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012765 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004468 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008945 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012729 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003197 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004618 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005934 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006456 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004945 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004296 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005319 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003678 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.003575 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005272 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003957 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003097 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007981 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007739 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007181 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003936 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009049 | | 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003150 | | 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003245 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005150 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003320 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.003575 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007376 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005934 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006456 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004945 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007981 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003957 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003097 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003936 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009049 | | 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003150 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005272 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007739 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007181 | | 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003245 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004296 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005319 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003678 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005150 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.003057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9744 % Double Excitation Contribution (+/-): 0.1207 % / 0.9049 % ||T1||/||T2|| : 9.8238 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 | 18 | | -0.701480 | | 7 2 | 1 1 | 10 | | 0.701480 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.038421 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.038421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8131 % Double Excitation Contribution (+/-): 0.7960 % / 97.3908 % ||T1||/||T2|| : 0.1359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.029299 | | 8 1 | 1 3 | 7 | | -0.122954 | | 8 1 | 3 3 | 9 | | -0.028554 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.681028 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.681027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.026931 Printed all double excitations greater than 0.198179 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= 0.072041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077906 2.119920 2 0.110386 3.003765 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= 0.110386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076278 2.075621 2 0.108677 2.957238 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= 0.108677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076350 2.077599 2 0.108752 2.959293 Converged root to diff. -0.000075 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.029929990184726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3984 % Double Excitation Contribution (+/-): 0.0947 % / 0.5069 % ||T1||/||T2|| : 12.8540 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 | 18 | | 0.701125 | | 7 2 | 1 1 | 10 | | 0.701125 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004266 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004266 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005978 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005978 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007336 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004695 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003291 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.008634 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005285 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.008634 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005285 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013092 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004933 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003824 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005832 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013092 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004933 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004695 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003291 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007336 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003824 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003117 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003117 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003911 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003911 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012477 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004296 | | 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003384 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003522 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.007039 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004729 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003616 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003997 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003806 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007754 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003673 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003833 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005410 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004193 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006479 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013007 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003256 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003378 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003472 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004173 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003943 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005832 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004766 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003287 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004082 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004488 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004688 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012779 | | 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003384 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003522 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.007039 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012477 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004296 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004729 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003616 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003997 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003806 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007754 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003673 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003287 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003833 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005410 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003378 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003472 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003943 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004193 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004082 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004173 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005832 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004766 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012779 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004488 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006479 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013007 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003256 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004688 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005981 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006509 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004278 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004867 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004235 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005283 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003659 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005348 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003964 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003131 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004206 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005419 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007220 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003932 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009081 | | 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003244 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005212 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003340 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005832 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004278 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005981 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006509 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004867 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004206 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003964 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003131 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003932 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009081 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005348 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005419 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007220 | | 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003244 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004235 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005283 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003659 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005212 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.003103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9607 % Double Excitation Contribution (+/-): 0.1086 % / 0.9306 % ||T1||/||T2|| : 9.7581 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 | 18 | | -0.700778 | | 7 2 | 1 1 | 10 | | 0.700778 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.037163 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.037163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020389 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.076350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077730 2.115131 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.077730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077674 2.113613 Converged root to diff. 0.000056 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.061008129018091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3974 % Double Excitation Contribution (+/-): 0.0943 % / 0.5083 % ||T1||/||T2|| : 12.8430 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 | 18 | | 0.701088 | | 7 2 | 1 1 | 10 | | 0.701088 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004277 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004277 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005986 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005986 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007334 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004827 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003358 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.008689 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005314 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.008689 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005314 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013203 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004991 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003830 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005772 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013203 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004991 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004827 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003358 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007334 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003830 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003116 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003116 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003917 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003917 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012476 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004296 | | 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003385 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003521 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.007041 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004731 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003613 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003999 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003806 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007757 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003677 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003860 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005426 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004199 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006387 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013002 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003254 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003379 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003474 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004174 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003940 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005833 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004768 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003288 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004082 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004489 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004691 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012777 | | 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003385 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003521 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.007041 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012476 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004296 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004731 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003613 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003999 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003806 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007757 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003677 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003288 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003860 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005426 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003379 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003474 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003940 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004199 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004082 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004174 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005833 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004768 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012777 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004489 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006387 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013002 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003254 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004691 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005983 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006510 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004429 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004865 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004232 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005280 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003657 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005346 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003961 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003134 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004056 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005338 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007221 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003932 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009074 | | 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003243 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005214 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003338 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005772 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004429 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005983 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006510 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004865 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004056 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003961 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003134 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003932 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009074 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005346 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005338 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007221 | | 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003243 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004232 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005280 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003657 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005214 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.003105 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5143731614 Total MP2 energy: -109.2311303371 Total CC2 energy: -109.3030846144 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5668043 | 15.42353 | 124399.173 | 78.41 | | ^1Ag | 2 | 0.6247035 | 16.99905 | 137106.567 | 80.19 | | ^1Ag | 3 | 0.6510362 | 17.71560 | 142885.926 | 61.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5198641 | 14.14622 | 114096.978 | 93.97 | | ^3Ag | 2 | 0.6159830 | 16.76175 | 135192.633 | 96.30 | | ^3Ag | 3 | 0.6784009 | 18.46023 | 148891.785 | 77.29 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4513374 | 12.28152 | 99057.116 | 72.69 | | ^1B3u | 2 | 0.6696421 | 18.22189 | 146969.446 | 93.07 | | ^1B3u | 3 | 0.7292945 | 19.84511 | 160061.644 | 80.99 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4044147 | 11.00469 | 88758.776 | 93.49 | | ^3B3u | 2 | 0.6491191 | 17.66343 | 142465.166 | 97.77 | | ^3B3u | 3 | 0.7076342 | 19.25571 | 155307.748 | 89.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4513386 | 12.28155 | 99057.364 | 72.69 | | ^1B2u | 2 | 0.6696417 | 18.22188 | 146969.367 | 93.07 | | ^1B2u | 3 | 0.7292937 | 19.84509 | 160061.463 | 80.99 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4044147 | 11.00469 | 88758.777 | 93.49 | | ^3B2u | 2 | 0.6491173 | 17.66338 | 142464.788 | 97.77 | | ^3B2u | 3 | 0.7076343 | 19.25571 | 155307.772 | 89.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6726591 | 18.30398 | 147631.598 | 35.69 | | ^1B1g | 2 | 0.6813582 | 18.54070 | 149540.833 | 35.45 | | ^1B1g | 3 | 0.7788895 | 21.19466 | 170946.488 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6802499 | 18.51054 | 149297.595 | 68.03 | | ^3B1g | 2 | 0.6814422 | 18.54299 | 149559.284 | 71.21 | | ^3B1g | 3 | 0.7793201 | 21.20638 | 171040.996 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3034460 | 8.25719 | 66598.706 | 96.51 | | ^1B1u | 2 | 0.3461135 | 9.41823 | 75963.133 | 95.14 | | ^1B1u | 3 | 0.4468797 | 12.16022 | 98078.757 | 92.67 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1732610 | 4.71467 | 38026.396 | 99.21 | | ^3B1u | 2 | 0.2252787 | 6.13015 | 49442.968 | 99.17 | | ^3B1u | 3 | 0.3233317 | 8.79830 | 70963.112 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2590955 | 7.05035 | 56864.882 | 93.27 | | ^1B2g | 2 | 0.4086354 | 11.11953 | 89685.096 | 96.80 | | ^1B2g | 3 | 0.6301415 | 17.14702 | 138300.071 | 78.49 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2241732 | 6.10006 | 49200.334 | 98.14 | | ^3B2g | 2 | 0.3653395 | 9.94139 | 80182.748 | 99.07 | | ^3B2g | 3 | 0.6199578 | 16.86991 | 136065.009 | 95.15 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2590955 | 7.05035 | 56864.882 | 93.27 | | ^1B3g | 2 | 0.4086354 | 11.11953 | 89685.096 | 96.80 | | ^1B3g | 3 | 0.6301415 | 17.14702 | 138300.071 | 78.49 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2241732 | 6.10006 | 49200.334 | 98.14 | | ^3B3g | 2 | 0.3653395 | 9.94139 | 80182.748 | 99.07 | | ^3B3g | 3 | 0.6199578 | 16.86991 | 136065.009 | 95.15 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2706363 | 7.36439 | 59397.795 | 97.14 | | ^1Au | 2 | 0.3034463 | 8.25719 | 66598.770 | 96.51 | | ^1Au | 3 | 0.8739587 | 23.78163 | 191811.762 | 88.27 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2252767 | 6.13009 | 49442.524 | 99.17 | | ^3Au | 2 | 0.2665345 | 7.25277 | 58497.555 | 98.92 | | ^3Au | 3 | 0.8715725 | 23.71669 | 191288.056 | 96.76 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7362802723 2 ^1Ag -108.6783811251 3 ^1Ag -108.6520484257 1 ^3Ag -108.7832205243 2 ^3Ag -108.6871016506 3 ^3Ag -108.6246837180 1 ^1B3u -108.8517471811 2 ^1B3u -108.6334425397 3 ^1B3u -108.5737900980 1 ^3B3u -108.8986698691 2 ^3B3u -108.6539655502 3 ^3B3u -108.5954504395 1 ^1B2u -108.8517460495 2 ^1B2u -108.6334429024 3 ^1B2u -108.5737909192 1 ^3B2u -108.8986698664 2 ^3B2u -108.6539672704 3 ^3B2u -108.5954503321 1 ^1B1g -108.6304255558 2 ^1B1g -108.6217264386 3 ^1B1g -108.5241950977 1 ^3B1g -108.6228347114 2 ^3B1g -108.6216423685 3 ^3B1g -108.5237644878 1 ^1B1u -108.9996385782 2 ^1B1u -108.9569711098 3 ^1B1u -108.8562049123 1 ^3B1u -109.1298236052 2 ^3B1u -109.0778058728 3 ^3B1u -108.9797528836 1 ^1B2g -109.0439891466 2 ^1B2g -108.8944492462 3 ^1B2g -108.6729431187 1 ^3B2g -109.0789113942 2 ^3B2g -108.9377451291 3 ^3B2g -108.6831268095 1 ^1B3g -109.0439891466 2 ^1B3g -108.8944492462 3 ^1B3g -108.6729431187 1 ^3B3g -109.0789113942 2 ^3B3g -108.9377451291 3 ^3B3g -108.6831268095 1 ^1Au -109.0324483437 2 ^1Au -108.9996382859 3 ^1Au -108.4291259138 1 ^3Au -109.0778078953 2 ^3Au -109.0365501377 3 ^3Au -108.4315120917 Total SCF energy: -108.5143731614 Total RSTAR energy: -109.3030846144 Total CCSD energy: -109.0676009094 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2129020 | 5.79336 | 46726.589 | 0.92 | | ^1Ag | 2 | 0.2788795 | 7.58870 | 61206.969 | 0.02 | | ^1Ag | 3 | 0.3426084 | 9.32285 | 75193.844 | 4.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3761345 | 10.23514 | 82551.981 | 5.20 | | ^3Ag | 2 | 0.4064926 | 11.06123 | 89214.809 | 4.62 | | ^3Ag | 3 | 0.5197931 | 14.14429 | 114081.394 | 94.71 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3237403 | 8.80942 | 71052.781 | 12.63 | | ^1B3u | 2 | 0.3606435 | 9.81361 | 79152.101 | 0.03 | | ^1B3u | 3 | 0.4133467 | 11.24774 | 90719.109 | 4.63 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2800083 | 7.61941 | 61454.715 | 1.65 | | ^3B3u | 2 | 0.3387994 | 9.21920 | 74357.866 | 40.25 | | ^3B3u | 3 | 0.3814632 | 10.38014 | 83721.504 | 41.23 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3237403 | 8.80942 | 71052.779 | 12.63 | | ^1B2u | 2 | 0.3606435 | 9.81361 | 79152.099 | 0.03 | | ^1B2u | 3 | 0.4133467 | 11.24773 | 90719.106 | 4.63 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2800083 | 7.61941 | 61454.715 | 1.65 | | ^3B2u | 2 | 0.3387994 | 9.21920 | 74357.866 | 40.25 | | ^3B2u | 3 | 0.3814632 | 10.38014 | 83721.505 | 41.23 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2788794 | 7.58869 | 61206.946 | 0.02 | | ^1B1g | 2 | 0.3426077 | 9.32283 | 75193.688 | 2.47 | | ^1B1g | 3 | 0.3563513 | 9.69681 | 78210.061 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2132441 | 5.80267 | 46801.676 | 0.17 | | ^3B1g | 2 | 0.2747273 | 7.47571 | 60295.662 | 0.57 | | ^3B1g | 3 | 0.3701731 | 10.07292 | 81243.606 | 5.23 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1791410 | 4.87467 | 39316.907 | 94.43 | | ^1B1u | 2 | 0.2559571 | 6.96495 | 56176.098 | 94.78 | | ^1B1u | 3 | 0.5579315 | 15.18209 | 122451.806 | 90.09 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0020214 | 0.05501 | 443.646 | 99.45 | | ^3B1u | 2 | 0.0899038 | 2.44641 | 19731.609 | 99.30 | | ^3B1u | 3 | 0.2298139 | 6.25355 | 50438.326 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1737647 | 4.72838 | 38136.948 | 94.55 | | ^1B2g | 2 | 0.2876435 | 7.82718 | 63130.450 | 95.73 | | ^1B2g | 3 | 0.5389921 | 14.66672 | 118295.101 | 55.19 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1266255 | 3.44565 | 27791.077 | 98.89 | | ^3B2g | 2 | 0.2387403 | 6.49645 | 52397.429 | 99.04 | | ^3B2g | 3 | 0.5545085 | 15.08894 | 121700.543 | 90.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1737647 | 4.72838 | 38136.948 | 94.55 | | ^1B3g | 2 | 0.2876435 | 7.82718 | 63130.450 | 95.73 | | ^1B3g | 3 | 0.5389921 | 14.66672 | 118295.101 | 55.19 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1266255 | 3.44565 | 27791.077 | 98.89 | | ^3B3g | 2 | 0.2387403 | 6.49645 | 52397.429 | 99.04 | | ^3B3g | 3 | 0.5545085 | 15.08894 | 121700.543 | 90.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1550728 | 4.21974 | 34034.536 | 96.21 | | ^1Au | 2 | 0.1791410 | 4.87467 | 39316.903 | 94.43 | | ^1Au | 3 | 0.7925667 | 21.56684 | 173948.288 | 74.28 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0899040 | 2.44641 | 19731.643 | 99.30 | | ^3Au | 2 | 0.1322382 | 3.59838 | 29022.920 | 98.86 | | ^3Au | 3 | 0.7203165 | 19.60081 | 158091.193 | 3.91 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8546989006 2 ^1Ag -108.7887214380 3 ^1Ag -108.7249925423 1 ^3Ag -108.6914664064 2 ^3Ag -108.6611083250 3 ^3Ag -108.5478078262 1 ^1B3u -108.7438606154 2 ^1B3u -108.7069574000 3 ^1B3u -108.6542542302 1 ^3B3u -108.7875926223 2 ^3B3u -108.7288015392 3 ^3B3u -108.6861376672 1 ^1B2u -108.7438606234 2 ^1B2u -108.7069574065 3 ^1B2u -108.6542542436 1 ^3B2u -108.7875926241 2 ^3B2u -108.7288015389 3 ^3B2u -108.6861376628 1 ^1B1g -108.7887215396 2 ^1B1g -108.7249932543 3 ^1B1g -108.7112496490 1 ^3B1g -108.8543567795 2 ^3B1g -108.7928736555 3 ^3B1g -108.6974278010 1 ^1B1u -108.8884598962 2 ^1B1u -108.8116437699 3 ^1B1u -108.5096694246 1 ^3B1u -109.0655795107 2 ^3B1u -108.9776970812 3 ^3B1u -108.8377869866 1 ^1B2g -108.8938361877 2 ^1B2g -108.7799574097 3 ^1B2g -108.5286087646 1 ^3B2g -108.9409754424 2 ^3B2g -108.8288606561 3 ^3B2g -108.5130924320 1 ^1B3g -108.8938361877 2 ^1B3g -108.7799574097 3 ^1B3g -108.5286087646 1 ^3B3g -108.9409754424 2 ^3B3g -108.8288606561 3 ^3B3g -108.5130924320 1 ^1Au -108.9125281498 2 ^1Au -108.8884599145 3 ^1Au -108.2750341832 1 ^3Au -108.9776969288 2 ^3Au -108.9353627553 3 ^3Au -108.3472844286 Total SCF energy: -108.5143731614 Total RSTAR energy: -109.0676009094 Total CC3 energy: -109.1386819925 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1581786 | 4.30426 | 34716.193 | 0.72 | | ^1Ag | 2 | 0.2337391 | 6.36036 | 51299.795 | 0.02 | | ^1Ag | 3 | 0.2825954 | 7.68981 | 62022.522 | 1.59 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1624034 | 4.41922 | 35643.422 | 0.19 | | ^3Ag | 2 | 0.2922479 | 7.95247 | 64140.993 | 3.46 | | ^3Ag | 3 | 0.3372980 | 9.17834 | 74028.343 | 3.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2514824 | 6.84318 | 55193.998 | 6.03 | | ^1B3u | 2 | 0.2944069 | 8.01122 | 64614.854 | 0.02 | | ^1B3u | 3 | 0.3398322 | 9.24730 | 74584.541 | 0.71 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2043968 | 5.56192 | 44859.919 | 1.66 | | ^3B3u | 2 | 0.2644941 | 7.19725 | 58049.740 | 11.89 | | ^3B3u | 3 | 0.2822485 | 7.68037 | 61946.393 | 0.15 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2514824 | 6.84318 | 55193.998 | 6.03 | | ^1B2u | 2 | 0.2944069 | 8.01122 | 64614.854 | 0.02 | | ^1B2u | 3 | 0.3398322 | 9.24730 | 74584.541 | 0.71 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2043968 | 5.56192 | 44859.919 | 1.66 | | ^3B2u | 2 | 0.2644941 | 7.19725 | 58049.740 | 11.89 | | ^3B2u | 3 | 0.2822485 | 7.68037 | 61946.393 | 0.15 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2337389 | 6.36036 | 51299.749 | 0.02 | | ^1B1g | 2 | 0.2825893 | 7.68965 | 62021.190 | 0.86 | | ^1B1g | 3 | 0.2967533 | 8.07507 | 65129.812 | 0.46 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1624024 | 4.41920 | 35643.214 | 0.19 | | ^3B1g | 2 | 0.2143968 | 5.83403 | 47054.665 | 0.52 | | ^3B1g | 3 | 0.3153108 | 8.58004 | 69202.715 | 2.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1359967 | 3.70066 | 29847.824 | 96.28 | | ^1B1u | 2 | 0.1496684 | 4.07268 | 32848.415 | 96.56 | | ^1B1u | 3 | 0.3745641 | 10.19241 | 82207.323 | 92.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0181452 | 0.49376 | 3982.403 | 99.38 | | ^3B1u | 2 | 0.0776790 | 2.11375 | 17048.569 | 99.40 | | ^3B1u | 3 | 0.2178063 | 5.92681 | 47802.960 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1499037 | 4.07909 | 32900.064 | 95.44 | | ^1B2g | 2 | 0.2546424 | 6.92917 | 55887.546 | 96.22 | | ^1B2g | 3 | 0.4746724 | 12.91649 | 104178.552 | 35.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1128822 | 3.07168 | 24774.776 | 98.97 | | ^3B2g | 2 | 0.2182144 | 5.93792 | 47892.523 | 99.09 | | ^3B2g | 3 | 0.4937225 | 13.43487 | 108359.568 | 21.05 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1499037 | 4.07909 | 32900.064 | 95.44 | | ^1B3g | 2 | 0.2546424 | 6.92917 | 55887.546 | 96.22 | | ^1B3g | 3 | 0.4746724 | 12.91649 | 104178.552 | 35.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1128822 | 3.07168 | 24774.776 | 98.97 | | ^3B3g | 2 | 0.2182144 | 5.93792 | 47892.523 | 99.09 | | ^3B3g | 3 | 0.4937225 | 13.43487 | 108359.568 | 21.05 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1153903 | 3.13993 | 25325.251 | 97.65 | | ^1Au | 2 | 0.1359982 | 3.70070 | 29848.161 | 96.28 | | ^1Au | 3 | 0.7130610 | 19.40338 | 156498.808 | 1.71 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0776739 | 2.11361 | 17047.442 | 99.40 | | ^3Au | 2 | 0.1087520 | 2.95929 | 23868.305 | 98.96 | | ^3Au | 3 | 0.6012101 | 16.35976 | 131950.366 | 1.81 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9805033764 2 ^1Ag -108.9049429276 3 ^1Ag -108.8560865879 1 ^3Ag -108.9762786129 2 ^3Ag -108.8464341204 3 ^3Ag -108.8013840386 1 ^1B3u -108.8871996324 2 ^1B3u -108.8442750548 3 ^1B3u -108.7988498138 1 ^3B3u -108.9342851607 2 ^3B3u -108.8741879139 3 ^3B3u -108.8564334558 1 ^1B2u -108.8871996324 2 ^1B2u -108.8442750548 3 ^1B2u -108.7988498138 1 ^3B2u -108.9342851607 2 ^3B2u -108.8741879139 3 ^3B2u -108.8564334559 1 ^1B1g -108.9049431354 2 ^1B1g -108.8560926535 3 ^1B1g -108.8419287318 1 ^3B1g -108.9762795590 2 ^3B1g -108.9242851610 3 ^3B1g -108.8233712182 1 ^1B1u -109.0026853006 2 ^1B1u -108.9890135982 3 ^1B1u -108.7641178662 1 ^3B1u -109.1205368294 2 ^3B1u -109.0610029972 3 ^3B1u -108.9208756806 1 ^1B2g -108.9887782718 2 ^1B2g -108.8840395923 3 ^1B2g -108.6640095789 1 ^3B2g -109.0257998081 2 ^3B2g -108.9204675999 3 ^3B2g -108.6449594694 1 ^1B3g -108.9887782718 2 ^1B3g -108.8840395923 3 ^1B3g -108.6640095789 1 ^3B3g -109.0257998081 2 ^3B3g -108.9204675999 3 ^3B3g -108.6449594694 1 ^1Au -109.0232916593 2 ^1Au -109.0026837646 3 ^1Au -108.4256209478 1 ^3Au -109.0610081290 2 ^3Au -109.0299299902 3 ^3Au -108.5374718807 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 13565.581 3546.021 Date and time (Linux) : Wed Oct 9 09:36:07 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 46 minutes 6 seconds Total wall time used in DALTON: 59 minutes 6 seconds Date and time (Linux) : Wed Oct 9 09:36:07 2019 Host name : nazare079.cluster