************************************************************************ *************** 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 08:36:24 2019 Host name : nazare078.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 3.000 ******************************************************************* *********** 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 1.50000000 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 1.5000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000 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: 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.645670 0.000000 1.000000 0.000000 IC 17.645670 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28640.40 MHz ( 0.955341 cm-1) @ Nuclear repulsion energy : 16.333333333333 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 0.35 seconds Total CPU time used in HERMIT: 0.38 seconds Total wall time used in HERMIT: 0.11 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 -15.670204 -1.181936 -0.539785 Huckel EHT eigenvalues for symmetry : 2 -0.579397 Huckel EHT eigenvalues for symmetry : 3 -0.579397 Huckel EHT eigenvalues for symmetry : 5 -15.671289 -0.868177 -0.346210 Huckel EHT eigenvalues for symmetry : 6 -0.438003 Huckel EHT eigenvalues for symmetry : 7 -0.438003 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:36:24 2019 Host name : nazare078.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 -108.508985011 1.59D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011203 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.627902979 2.63D-01 -1.19D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011980 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.631942602 6.45D-02 -4.04D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012264 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.632374266 1.31D-02 -4.32D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011713 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.632394078 2.77D-03 -1.98D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011771 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.632394893 4.90D-04 -8.15D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011733 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.632394918 5.58D-05 -2.47D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011736 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.632394918 7.92D-06 -3.81D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011736 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.632394918 6.45D-07 -7.43D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.632394918208 6.45D-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 -15.79828493 -1.20028999 -0.56299438 0.38578585 0.60005830 1.10541070 1.59444527 1.81488297 2.73386614 3.80587781 3.94453888 4.71988211 5.35352725 5.97079876 8.13752904 11.64299963 2 B3u -0.46974258 0.57034973 1.10320118 2.55329690 3.84491380 4.13295601 4.87184359 5.45065760 3 B2u -0.46974258 0.57034973 1.10320118 2.55329690 3.84491380 4.13295601 4.87184359 5.45065760 4 B1g 1.10541070 3.94453888 4.71988211 5 B1u -15.79766149 -0.91021357 0.21542045 0.50037215 0.78670025 1.35578433 1.88733698 1.92930652 3.75273505 4.43415053 4.85820532 4.95235321 5.81242760 8.35350298 8.72478525 11.76281216 6 B2g -0.01789561 0.65430764 1.74287137 2.78931163 4.20960469 4.76483402 5.39426854 5.77396153 7 B3g -0.01789561 0.65430764 1.74287137 2.78931163 4.20960469 4.76483402 5.39426854 5.77396153 8 Au 1.35578433 4.43415053 4.85820532 E(LUMO) : -0.01789561 au (symmetry 7) - E(HOMO) : -0.46974258 au (symmetry 3) ------------------------------------------ gap : 0.45184698 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.153 0.030 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.632394918208 @ Nuclear repulsion: 16.333333333333 @ Electronic energy: -124.965728251541 @ Final gradient norm: 0.000000644631 Date and time (Linux) : Wed Oct 9 08:36:24 2019 Host name : nazare078.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 -0.0049 0.0020 -0.0205 -0.0276 0.0000 0.0879 2 N :s -0.0098 0.6539 0.1964 0.2416 -0.0856 0.0000 0.3996 3 N :s 0.0025 0.0059 -0.0019 0.5748 -0.0764 -0.0000 -0.4373 4 N :s 0.0005 -0.0701 0.1098 -2.3098 0.1010 -0.0000 0.9873 5 N :pz -0.0031 -0.1295 0.6569 0.0874 -0.0116 -0.0000 -0.0168 6 N :pz 0.0022 -0.0050 -0.0092 0.0749 1.1434 0.0000 0.7409 7 N :pz 0.0007 0.0230 -0.0265 -0.1098 -1.0461 -0.0000 -0.5437 8 N :dxx 0.0007 -0.0009 0.0020 0.0632 -0.0011 0.0078 -0.0564 9 N :dyy 0.0007 -0.0009 0.0020 0.0632 -0.0011 -0.0078 -0.0564 10 N :dzz 0.0008 0.0043 -0.0057 0.0627 -0.0113 -0.0000 -0.0358 11 N :dxx 0.0014 -0.0018 -0.0010 0.4154 -0.0426 -0.3370 -0.5763 12 N :dyy 0.0014 -0.0018 -0.0010 0.4154 -0.0426 0.3370 -0.5763 13 N :dzz 0.0015 0.0112 -0.0210 0.4285 -0.1020 -0.0000 0.0758 14 N :fxxz -0.0000 0.0009 -0.0001 -0.0043 -0.0735 0.0072 -0.0508 15 N :fyyz -0.0000 0.0009 -0.0001 -0.0043 -0.0735 -0.0072 -0.0508 16 N :fzzz -0.0001 -0.0011 0.0016 -0.0045 -0.0774 -0.0000 -0.0374 Orbital 8 9 10 11 12 13 1 N :s 0.5616 0.0212 0.2189 -0.0000 -0.0000 -0.0134 2 N :s 2.7676 -0.0103 0.5983 -0.0000 -0.0000 0.0631 3 N :s -0.8625 0.0279 -0.2583 0.0000 0.0000 0.1568 4 N :s 0.7574 -0.0374 -0.2249 0.0000 0.0000 -0.2382 5 N :pz 0.1377 3.1965 -0.0081 0.0000 0.0000 0.6594 6 N :pz -0.4896 -4.7272 0.9978 -0.0000 -0.0000 -3.2071 7 N :pz 0.0841 -0.2737 -0.1466 0.0000 0.0000 0.3529 8 N :dxx -0.1234 -0.0036 -0.1298 -0.0232 -0.4102 -0.2052 9 N :dyy -0.1234 -0.0036 -0.1298 0.0232 0.4102 -0.2052 10 N :dzz -0.1292 -0.0086 0.1440 -0.0000 0.0000 0.3974 11 N :dxx -0.6971 0.0791 0.0260 -0.0185 0.1935 0.2142 12 N :dyy -0.6971 0.0791 0.0260 0.0185 -0.1935 0.2142 13 N :dzz -0.8034 -0.0297 -0.1495 -0.0000 0.0000 -0.2173 14 N :fxxz 0.0436 0.2863 0.0515 -0.3422 0.0294 0.3814 15 N :fyyz 0.0436 0.2863 0.0515 0.3422 -0.0294 0.3814 16 N :fzzz 0.0184 0.3394 -0.2989 0.0000 0.0000 0.4420 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6168 -0.1589 0.1944 -3.0954 0.3638 0.0000 0.1315 2 N :px -0.0241 -1.1101 0.0125 4.7481 -0.7553 0.0000 -0.4346 3 N :px 0.0493 0.8816 -0.0493 0.4111 0.0015 0.0000 -0.0124 4 N :dxz -0.0065 -0.0006 0.0046 -0.0009 -0.1139 -0.0000 0.8250 5 N :dxz -0.0317 0.0623 0.6030 0.0899 0.1226 0.0000 -0.3811 6 N :fxxx 0.0013 0.0775 -0.0013 -0.3346 -0.0414 -0.1438 0.0345 7 N :fxyy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 0.4314 0.0345 8 N :fxzz 0.0048 0.0758 0.0008 -0.3117 0.4780 0.0000 0.0950 Orbital 8 1 N :px -0.8517 2 N :px 4.8475 3 N :px -0.2437 4 N :dxz 0.0462 5 N :dxz 0.0181 6 N :fxxx -0.6918 7 N :fxyy -0.6918 8 N :fxzz -0.6865 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6168 -0.1589 0.1944 -3.0954 0.3638 0.0000 0.1315 2 N :py -0.0241 -1.1101 0.0125 4.7481 -0.7553 -0.0000 -0.4346 3 N :py 0.0493 0.8816 -0.0493 0.4111 0.0015 -0.0000 -0.0124 4 N :dyz -0.0065 -0.0006 0.0046 -0.0009 -0.1139 0.0000 0.8250 5 N :dyz -0.0317 0.0623 0.6030 0.0899 0.1226 -0.0000 -0.3811 6 N :fxxy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 0.4314 0.0345 7 N :fyyy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 -0.1438 0.0345 8 N :fyzz 0.0048 0.0758 0.0008 -0.3117 0.4780 0.0000 0.0950 Orbital 8 1 N :py -0.8517 2 N :py 4.8475 3 N :py -0.2437 4 N :dyz 0.0462 5 N :dyz 0.0181 6 N :fxxy -0.6918 7 N :fyyy -0.6918 8 N :fyzz -0.6865 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0155 0.0463 0.8205 2 N :dxy 0.6741 0.0371 -0.3870 3 N :fxyz -0.0145 0.6844 -0.0587 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7045 0.0005 0.0158 0.0300 -0.1722 0.0000 -0.4932 2 N :s -0.0113 0.7196 -0.3030 -0.0044 -0.8169 0.0000 -2.3547 3 N :s 0.0031 0.0149 -0.0621 -0.4649 -0.6994 -0.0000 0.9057 4 N :s -0.0014 -0.0198 -0.5135 1.7942 6.8113 0.0000 -0.7337 5 N :pz -0.0043 0.1875 0.6746 -0.4764 0.2049 -0.0000 -0.7149 6 N :pz 0.0056 -0.0144 -0.1203 -0.2851 0.5195 0.0000 0.3913 7 N :pz 0.0024 -0.0186 0.7409 0.7476 -3.0302 -0.0000 -0.3122 8 N :dxx 0.0009 0.0021 -0.0128 -0.0538 -0.0525 0.0049 0.1297 9 N :dyy 0.0009 0.0021 -0.0128 -0.0538 -0.0525 -0.0049 0.1297 10 N :dzz 0.0010 -0.0005 0.0022 -0.0439 -0.0822 -0.0000 0.0981 11 N :dxx 0.0018 0.0047 -0.0350 -0.3091 -0.5971 -0.3794 0.6547 12 N :dyy 0.0018 0.0047 -0.0350 -0.3091 -0.5971 0.3794 0.6547 13 N :dzz 0.0007 0.0017 -0.0521 -0.4769 -0.4633 -0.0000 1.2131 14 N :fxxz -0.0004 0.0007 0.0083 0.0145 -0.0242 -0.0059 -0.0277 15 N :fyyz -0.0004 0.0007 0.0083 0.0145 -0.0242 0.0059 -0.0277 16 N :fzzz -0.0001 0.0007 0.0098 0.0283 -0.0353 -0.0000 -0.0581 Orbital 8 9 10 11 12 1 N :s 0.0843 -0.0317 -0.0000 -0.0000 -0.0424 2 N :s 0.6644 -0.2582 -0.0000 -0.0000 -0.2119 3 N :s -0.7433 0.1569 0.0000 0.0000 0.2658 4 N :s 5.5169 -0.2121 -0.0000 0.0000 -2.3406 5 N :pz -0.5408 2.6081 -0.0000 0.0000 -0.1334 6 N :pz 0.3482 -4.1301 0.0000 -0.0000 -0.3650 7 N :pz -2.3112 -0.7370 0.0000 -0.0000 1.3252 8 N :dxx -0.0747 -0.0004 -0.1240 -0.4000 -0.2035 9 N :dyy -0.0747 -0.0004 0.1240 0.4000 -0.2035 10 N :dzz -0.1010 0.0446 -0.0000 0.0000 0.5311 11 N :dxx -0.9543 0.1102 0.0349 0.2357 0.4111 12 N :dyy -0.9543 0.1102 -0.0349 -0.2357 0.4111 13 N :dzz 0.1154 0.6497 0.0000 0.0000 -0.3871 14 N :fxxz -0.0237 0.0615 0.3460 -0.1224 0.1046 15 N :fyyz -0.0237 0.0615 -0.3460 0.1224 0.1046 16 N :fzzz -0.0371 0.2916 -0.0000 0.0000 0.1383 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7039 -0.1796 -0.2748 -3.1923 -0.0000 -0.2129 -0.0707 2 N :px -0.0885 -1.1036 0.4115 4.9368 0.0000 0.0667 1.7154 3 N :px 0.1929 1.3442 -0.4656 0.2183 -0.0000 -0.0525 -0.4627 4 N :dxz 0.0037 0.0103 -0.0115 0.0057 -0.0000 -0.6930 -0.4896 5 N :dxz 0.0115 -0.0183 1.0095 -0.1274 0.0000 0.3615 0.6444 6 N :fxxx 0.0067 0.0735 -0.0303 -0.3175 -0.1449 -0.0368 -0.1880 7 N :fxyy 0.0067 0.0735 -0.0303 -0.3175 0.4346 -0.0368 -0.1880 8 N :fxzz 0.0047 0.0771 -0.0133 -0.3677 0.0000 0.2757 -0.6710 Orbital 8 1 N :px -1.4292 2 N :px 5.6157 3 N :px -0.1736 4 N :dxz 0.1988 5 N :dxz -0.4254 6 N :fxxx -0.7742 7 N :fxyy -0.7742 8 N :fxzz -0.4372 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7039 -0.1796 -0.2748 -3.1923 0.0000 -0.2129 -0.0707 2 N :py -0.0885 -1.1036 0.4115 4.9368 -0.0000 0.0667 1.7154 3 N :py 0.1929 1.3442 -0.4656 0.2183 0.0000 -0.0525 -0.4627 4 N :dyz 0.0037 0.0103 -0.0115 0.0057 -0.0000 -0.6930 -0.4896 5 N :dyz 0.0115 -0.0183 1.0095 -0.1274 0.0000 0.3615 0.6444 6 N :fxxy 0.0067 0.0735 -0.0303 -0.3175 0.4346 -0.0368 -0.1880 7 N :fyyy 0.0067 0.0735 -0.0303 -0.3175 -0.1449 -0.0368 -0.1880 8 N :fyzz 0.0047 0.0771 -0.0133 -0.3677 0.0000 0.2757 -0.6710 Orbital 8 1 N :py -1.4292 2 N :py 5.6157 3 N :py -0.1736 4 N :dyz 0.1988 5 N :dyz -0.4254 6 N :fxxy -0.7742 7 N :fyyy -0.7742 8 N :fyzz -0.4372 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0098 -0.2480 0.7999 2 N :dxy 0.7587 0.0698 -0.4714 3 N :fxyz 0.0118 0.6919 0.2447 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 08:36:24 2019 Host name : nazare078.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 : -109.2457894533005174 Iter. 1: Coupled cluster CC2 energy : -109.2429667177446220 Iter. 2: Coupled cluster CC2 energy : -109.2788808380069412 Iter. 3: Coupled cluster CC2 energy : -109.2906450330159913 Iter. 4: Coupled cluster CC2 energy : -109.2909811043092816 Iter. 5: Coupled cluster CC2 energy : -109.2910836567422166 Iter. 6: Coupled cluster CC2 energy : -109.2910844189477615 Iter. 7: Coupled cluster CC2 energy : -109.2910931970352237 Iter. 8: Coupled cluster CC2 energy : -109.2910952722563138 Iter. 9: Coupled cluster CC2 energy : -109.2910942404975572 Iter. 10: Coupled cluster CC2 energy : -109.2910944995553280 Iter. 11: Coupled cluster CC2 energy : -109.2910943733478035 Iter. 12: Coupled cluster CC2 energy : -109.2910943747935875 CC2 energy converged to within 0.10D-07 is -109.291094374794 Final 2-norm of the CC vector function: 1.44665104D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6323949182 Total MP2 energy: -109.2457894533 Total CC2 energy: -109.2910943748 +--------------------------------------------+ ! 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 0.6259767198 17.0336930286 2 0.6282795923 17.0963573770 3 0.7149334295 19.4543282333 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.665117655006995 @@ 1 2 -108.662814782508249 @@ 1 3 -108.576160945343446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3663 % Double Excitation Contribution : 15.6337 % ||T1||/||T2|| : 2.3230 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 | | 0.368428 | | 5 5 | 1 2 | 68 | | 0.821755 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | 0.101663 | | 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | 0.102923 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.185044 | | 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | 0.102923 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.185047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.183702 Printed all double excitations greater than 0.079079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7122 % Double Excitation Contribution : 8.2878 % ||T1||/||T2|| : 3.3266 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 | | -0.911217 | | 5 5 | 1 2 | 68 | | 0.201214 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | -0.070989 | | 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | -0.080599 | | 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | -0.080593 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.064538 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.109791 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.109791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191533 Printed all double excitations greater than 0.057577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.2419 % Double Excitation Contribution : 35.7581 % ||T1||/||T2|| : 1.3404 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 | | 0.179442 | | 1 1 | 2 3 | 28 | | -0.185180 | | 2 2 | 1 1 | 40 | | -0.506972 | | 3 3 | 1 1 | 47 | | -0.506998 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.245044 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.416727 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.245054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.160302 Printed all double excitations greater than 0.119596 -------------------------- 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 0.5720097970 15.5651783574 2 0.6121414515 16.6572162266 3 0.7173504451 19.5200985750 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.719084577815082 @@ 1 2 -108.678952923329234 @@ 1 3 -108.573743929687708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6090 % Double Excitation Contribution (+/-): 1.4523 % / 2.9388 % ||T1||/||T2|| : 4.6662 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 | | 0.385736 | | 5 5 | 1 2 | 68 | | 0.875300 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.052901 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.063223 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.081688 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.052901 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.063223 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.081688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0164 % Double Excitation Contribution (+/-): 1.1758 % / 1.8078 % ||T1||/||T2|| : 5.7023 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 | | -0.887643 | | 5 5 | 1 2 | 68 | | 0.344311 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | 0.039370 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | 0.039370 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 7551 | -0.039882 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | -0.038499 | | 7 5 3 1 | 1 2 1 3 | 51 30 | (+) 7923 | -0.039882 | | 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | -0.038499 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.039481 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.051966 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.051966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6345 % Double Excitation Contribution (+/-): 6.1325 % / 1.2329 % ||T1||/||T2|| : 3.5464 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 | | -0.650534 | | 3 3 | 1 1 | 47 | | -0.650534 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.228167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.192494 Printed all double excitations greater than 0.054279 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no.*** 1 7.59687256D-01 2.49032412D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 7.59687256D-01-2.49032412D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.75968726 2 0.75968726 3 0.99697543 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00249032 2 -0.00249032 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4548207562 12.3763023442 2 0.6605466065 17.9743874992 3 0.7405734574 20.1520288849 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.836273618571425 @@ 2 2 -108.630547768251688 @@ 2 3 -108.550520917396767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3382 % Double Excitation Contribution : 20.6618 % ||T1||/||T2|| : 1.9596 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 | | 0.869257 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.118471 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.254265 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.209567 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.158128 | | 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.115088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.178144 Printed all double excitations greater than 0.090910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9210 % Double Excitation Contribution : 5.0790 % ||T1||/||T2|| : 4.3231 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 | | 0.972349 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.063602 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.045529 | | 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | 0.087756 | | 8 5 3 1 | 1 11 1 3 | 39 39 | 7959 | 0.055170 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.094690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194855 Printed all double excitations greater than 0.045073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7567 % Double Excitation Contribution : 11.2433 % ||T1||/||T2|| : 2.8097 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 | | -0.897791 | | 6 5 | 1 2 | 46 | | 0.251488 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.134929 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.118444 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.113223 | | 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.097861 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.089039 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.085563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.188422 Printed all double excitations greater than 0.067062 ******************************************************************************* -------------------------- 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. 46 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 0.3923129725 10.6753790254 2 0.6380776273 17.3629754735 3 0.7254974285 19.7417892699 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.898781402286360 @@ 2 2 -108.653016747446870 @@ 2 3 -108.565596946305021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4465 % Double Excitation Contribution (+/-): 1.1483 % / 3.4053 % ||T1||/||T2|| : 4.5783 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 | | 0.965186 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.060813 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.075502 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.073874 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.094546 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.054099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195393 Printed all double excitations greater than 0.042678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4516 % Double Excitation Contribution (+/-): 0.4909 % / 1.0575 % ||T1||/||T2|| : 7.9738 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 | | 0.979320 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | 0.037706 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | -0.041079 | | 8 5 3 1 | 1 11 1 3 | 39 39 | (+) 7959 | 0.025306 | | 8 5 3 1 | 1 11 1 3 | 39 39 | (-) 7959 | -0.025602 | | 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | -0.037710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5924 % Double Excitation Contribution (+/-): 1.4847 % / 3.9229 % ||T1||/||T2|| : 4.1824 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 | | -0.934708 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.113519 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.081540 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.084007 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.056415 | | 2 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.047632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.194517 Printed all double excitations greater than 0.046509 ******************************************************************************* -------------------------- 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. 46 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 0.4548210066 12.3763091576 2 0.6605464943 17.9743844440 3 0.7405726888 20.1520079696 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.836273368183782 @@ 3 2 -108.630547880529690 @@ 3 3 -108.550521686019025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3385 % Double Excitation Contribution : 20.6615 % ||T1||/||T2|| : 1.9596 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 | | 0.869258 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.158131 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.209566 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.254252 | | 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.118475 | | 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.115094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.178144 Printed all double excitations greater than 0.090910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9211 % Double Excitation Contribution : 5.0789 % ||T1||/||T2|| : 4.3231 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 | | 0.972349 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.045527 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.063601 | | 7 6 1 2 | 8 2 2 1 | 16 44 | 8211 | 0.055167 | | 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | 0.087759 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.094693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194855 Printed all double excitations greater than 0.045073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7570 % Double Excitation Contribution : 11.2430 % ||T1||/||T2|| : 2.8097 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 | | -0.897791 | | 7 5 | 1 2 | 46 | | 0.251494 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.118447 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.134915 | | 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.097862 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.113225 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.085562 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.089038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.188422 Printed all double excitations greater than 0.067061 ******************************************************************************* -------------------------- 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. 46 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 0.3923137334 10.6753997300 2 0.6380773182 17.3629670608 3 0.7254946227 19.7417129209 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.898780641408365 @@ 3 2 -108.653017056607425 @@ 3 3 -108.565599752081056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4465 % Double Excitation Contribution (+/-): 1.1482 % / 3.4052 % ||T1||/||T2|| : 4.5784 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 | | 0.965186 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.094542 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.075501 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.060817 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.054100 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.073870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195393 Printed all double excitations greater than 0.042678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4515 % Double Excitation Contribution (+/-): 0.4909 % / 1.0575 % ||T1||/||T2|| : 7.9737 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 | | 0.979319 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 8 2 2 1 | 16 44 | (+) 8211 | 0.025305 | | 7 6 1 2 | 8 2 2 1 | 16 44 | (-) 8211 | -0.025601 | | 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | -0.041081 | | 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | -0.037712 | | 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | -0.037708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5916 % Double Excitation Contribution (+/-): 1.4850 % / 3.9234 % ||T1||/||T2|| : 4.1821 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 | | 0.934706 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.083995 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.113540 | | 5 5 3 1 | 14 13 1 2 | 41 27 | (-) 7301 | 0.047633 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | 0.056416 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.081554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.194516 Printed all double excitations greater than 0.046512 ******************************************************************************* -------------------------- 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 0.7260281129 19.7562299287 2 0.7345551400 19.9882621378 3 0.9031232783 24.5752345148 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.565066261845885 @@ 4 2 -108.556539234800496 @@ 4 3 -108.387971096491469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1018 % Double Excitation Contribution : 34.8982 % ||T1||/||T2|| : 1.3658 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 | | -0.563332 | | 3 2 | 1 1 | 10 | | -0.563335 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.290170 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.249759 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.290168 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.249757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.161371 Printed all double excitations greater than 0.118149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6402 % Double Excitation Contribution : 33.3598 % ||T1||/||T2|| : 1.4134 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 | | -0.570171 | | 3 2 | 1 1 | 10 | | 0.570188 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.264726 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.264725 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.264717 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.264718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.163267 Printed all double excitations greater than 0.115516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0163 % Double Excitation Contribution : 99.9837 % ||T1||/||T2|| : 0.0128 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 | | -0.009015 | | 3 2 | 5 1 | 14 | | 0.009016 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.499963 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.499950 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.499954 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.499968 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002550 Printed all double excitations greater than 0.199984 ******************************************************************************* -------------------------- 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 0.7283408193 19.8191618697 2 0.7336047692 19.9624012317 3 0.9035536148 24.5869445658 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.562753555497139 @@ 4 2 -108.557489605639631 @@ 4 3 -108.387540760025445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3129 % Double Excitation Contribution (+/-): 0.6343 % / 9.0528 % ||T1||/||T2|| : 3.0534 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 | | 0.664303 | | 3 2 | 1 1 | 10 | | 0.664383 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.147813 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.123690 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.147791 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.123675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.190066 Printed all double excitations greater than 0.062248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1540 % Double Excitation Contribution (+/-): 0.6444 % / 11.2017 % ||T1||/||T2|| : 2.7279 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 | | -0.655823 | | 3 2 | 1 1 | 10 | | 0.655746 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.176036 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.126740 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.176053 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.126754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.187781 Printed all double excitations greater than 0.068836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0243 % Double Excitation Contribution (+/-): 0.0001 % / 99.9756 % ||T1||/||T2|| : 0.0156 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 | | 0.004019 | | 2 3 | 2 1 | 18 | | 0.004979 | | 2 3 | 5 1 | 21 | | 0.008222 | | 3 2 | 1 1 | 10 | | 0.004030 | | 3 2 | 2 1 | 11 | | 0.004991 | | 3 2 | 5 1 | 14 | | 0.008222 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.454128 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.542110 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.453947 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.541823 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003119 Printed all double excitations greater than 0.199976 ******************************************************************************* -------------------------- 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 0.2739977888 7.4558591048 2 0.3554445097 9.6721371200 3 0.5233706636 14.2416402125 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.017096585954476 @@ 5 2 -108.935649865048319 @@ 5 3 -108.767723711156265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9090 % Double Excitation Contribution : 3.0910 % ||T1||/||T2|| : 5.5993 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 | | 0.692191 | | 7 3 | 1 1 | 51 | | -0.692191 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.041234 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.041234 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.046174 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.046174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9484 % Double Excitation Contribution : 4.0516 % ||T1||/||T2|| : 4.8664 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 | | 0.622591 | | 6 2 | 1 1 | 43 | | -0.518414 | | 7 3 | 1 1 | 51 | | -0.518414 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.055449 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.064922 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.064922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195906 Printed all double excitations greater than 0.040257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3050 % Double Excitation Contribution : 6.6950 % ||T1||/||T2|| : 3.7332 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 | | 0.216512 | | 5 1 | 1 3 | 29 | | 0.818412 | | 6 2 | 1 1 | 43 | | 0.289661 | | 7 3 | 1 1 | 51 | | 0.289661 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.095288 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.060434 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.108073 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.108073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.193189 Printed all double excitations greater than 0.051749 ******************************************************************************* -------------------------- 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 0.1539963868 4.1904548473 2 0.2014697544 5.4822708935 3 0.3692073531 10.0466431374 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.137097988024564 @@ 5 2 -109.089624620398922 @@ 5 3 -108.921887021729802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3090 % Double Excitation Contribution (+/-): 0.2420 % / 0.4490 % ||T1||/||T2|| : 11.9879 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 | | 0.693079 | | 7 3 | 1 1 | 51 | | 0.693079 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.017366 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.017366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.016626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2707 % Double Excitation Contribution (+/-): 0.1829 % / 0.5464 % ||T1||/||T2|| : 11.6668 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 | | -0.697636 | | 7 3 | 1 1 | 51 | | 0.697636 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.017139 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.017924 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.017139 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.017924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.017080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5074 % Double Excitation Contribution (+/-): 0.4930 % / 0.9997 % ||T1||/||T2|| : 8.1239 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 | | 0.959926 | | 5 1 | 2 3 | 30 | | -0.206931 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.044697 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.044697 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036700 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024434 ******************************************************************************* -------------------------- 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 0.2373541264 6.4587343271 2 0.4488002159 12.2124751070 3 0.6924728682 18.8431452723 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.053740248399976 @@ 6 2 -108.842294158943005 @@ 6 3 -108.598621506565109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7369 % Double Excitation Contribution : 6.2631 % ||T1||/||T2|| : 3.8686 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 | | 0.958048 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.084162 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.128310 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.106898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193636 Printed all double excitations greater than 0.050053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1961 % Double Excitation Contribution : 2.8039 % ||T1||/||T2|| : 5.8877 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 | | 0.963515 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.034389 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.038373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1403 % Double Excitation Contribution : 18.8597 % ||T1||/||T2|| : 2.0742 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 | | -0.842812 | | 6 1 | 1 3 | 17 | | 0.190767 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.093977 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.287640 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.199744 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.091027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.180156 Printed all double excitations greater than 0.086856 ******************************************************************************* -------------------------- 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 0.2021590537 5.5010276823 2 0.4032378838 10.9726609829 3 0.6768520018 18.4180798740 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.088935321072526 @@ 6 2 -108.887856491036459 @@ 6 3 -108.614242373002085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2714 % Double Excitation Contribution (+/-): 0.5404 % / 1.1882 % ||T1||/||T2|| : 7.5398 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 | | 0.978525 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.031738 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.028371 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.041071 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052293 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.027680 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.041110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2199 % Double Excitation Contribution (+/-): 0.1850 % / 0.5950 % ||T1||/||T2|| : 11.2781 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 | | 0.964478 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008454 | | 5 2 1 1 | 9 3 1 2 | 9 10 | (-) 765 | 0.003700 | | 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008496 | | 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | -0.005017 | | 5 2 1 1 | 13 3 1 2 | 13 10 | (-) 769 | 0.004546 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008496 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005013 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.015168 | | 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004160 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.005916 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.012286 | | 5 2 1 1 | 3 6 2 3 | 17 20 | (-) 1613 | -0.004456 | | 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.006504 | | 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | 0.006750 | | 7 2 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | -0.004125 | | 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.006043 | | 1 2 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.003698 | | 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003831 | | 1 2 5 1 | 8 4 2 3 | 79 18 | (-) 1507 | -0.005067 | | 1 2 5 1 | 10 4 2 3 | 81 18 | (-) 1509 | -0.009528 | | 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.007908 | | 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | -0.007399 | | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004425 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.016979 | | 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.003859 | | 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.004944 | | 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.005105 | | 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | 0.004597 | | 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.004017 | | 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.007367 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.010586 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.005218 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.005142 | | 5 1 1 2 | 12 12 3 1 | 40 33 | (-) 2728 | 0.003767 | | 5 1 1 2 | 13 12 3 1 | 41 33 | (-) 2729 | -0.003909 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | 0.004613 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | 0.004862 | | 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.005016 | | 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006508 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.008414 | | 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | 0.003544 | | 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | -0.006119 | | 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | -0.012117 | | 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | 0.009941 | | 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.009578 | | 1 1 5 2 | 12 6 1 1 | 70 27 | (-) 2254 | -0.003727 | | 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.005077 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | 0.003936 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | -0.006690 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.005642 | | 1 1 5 2 | 12 11 1 1 | 70 32 | (+) 2674 | -0.003563 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | -0.011602 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | -0.013612 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | 0.009744 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | 0.010897 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.009632 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.009568 | | 1 1 5 2 | 3 11 2 1 | 74 32 | (+) 2678 | -0.003558 | | 1 1 5 2 | 3 11 2 1 | 74 32 | (-) 2678 | -0.005187 | | 5 6 1 5 | 8 1 1 2 | 8 46 | (-) 3788 | -0.003545 | | 7 6 3 5 | 4 3 1 2 | 54 48 | (-) 4002 | -0.003703 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.012274 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | -0.003554 | | 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | -0.004726 | | 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | -0.004965 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.009154 | | 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | -0.006097 | | 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | 0.005662 | | 6 1 1 1 | 6 12 3 3 | 22 38 | (-) 6509 | -0.003589 | | 6 1 1 1 | 3 13 1 3 | 3 39 | (-) 6545 | 0.003771 | | 6 1 1 1 | 4 13 1 3 | 4 39 | (-) 6546 | 0.004725 | | 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.004943 | | 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004377 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.004831 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (-) 6411 | -0.004955 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.005069 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003775 | | 5 1 2 1 | 12 10 1 3 | 36 36 | (-) 6413 | 0.003558 | | 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | -0.004056 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.005337 | | 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.005005 | | 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.005272 | | 5 1 2 1 | 10 11 1 3 | 34 37 | (-) 6466 | -0.003679 | | 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.004557 | | 5 1 2 1 | 13 11 1 3 | 37 37 | (-) 6469 | 0.003942 | | 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.006972 | | 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.008747 | | 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.004553 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011169 | | 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | 0.009919 | | 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | -0.007236 | | 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.006168 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (+) 6586 | -0.003833 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.008014 | | 2 1 5 1 | 5 13 1 3 | 46 39 | (+) 6588 | 0.003570 | | 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.005836 | | 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.007190 | | 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.004582 | | 6 2 1 2 | 6 5 2 1 | 14 44 | (-) 6831 | 0.003925 | | 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.008698 | | 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.006047 | | 2 2 5 2 | 4 5 2 1 | 52 44 | (-) 6869 | 0.005007 | | 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.006047 | | 6 5 1 5 | 6 7 3 2 | 22 74 | (-) 8489 | 0.003597 | | 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.004319 | | 7 4 1 1 | 6 2 3 2 | 22 5 | (-) 9149 | -0.003617 | | 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.004618 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.005069 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003775 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.005278 | | 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.006152 | | 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.007623 | | 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.004880 | | 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.007756 | | 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.005066 | | 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.004019 | | 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.006622 | | 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.004133 | | 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005488 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.010328 | | 4 3 5 1 | 3 3 1 3 | 28 17 | (-) 11026 | 0.003654 | | 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004874 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.006066 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.003935 | | 6 1 3 3 | 7 6 1 1 | 24 30 | (+) 11425 | -0.003563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.003533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2775 % Double Excitation Contribution (+/-): 0.6596 % / 3.0629 % ||T1||/||T2|| : 5.0856 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 | | 0.943539 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.054490 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.055027 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.104148 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.053994 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.045935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038588 ******************************************************************************* -------------------------- 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 0.2373541264 6.4587343271 2 0.4488002159 12.2124751070 3 0.6924728682 18.8431452723 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.053740248399976 @@ 7 2 -108.842294158943005 @@ 7 3 -108.598621506565095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7369 % Double Excitation Contribution : 6.2631 % ||T1||/||T2|| : 3.8686 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 | | 0.958048 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.084162 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.106898 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.128310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193636 Printed all double excitations greater than 0.050053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1961 % Double Excitation Contribution : 2.8039 % ||T1||/||T2|| : 5.8877 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 | | 0.963515 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.034389 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.038373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1403 % Double Excitation Contribution : 18.8597 % ||T1||/||T2|| : 2.0742 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 | | -0.842812 | | 7 1 | 1 3 | 17 | | 0.190767 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.093977 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.199744 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.287640 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.091027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.180156 Printed all double excitations greater than 0.086856 ******************************************************************************* -------------------------- 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 0.2021590537 5.5010276823 2 0.4032378838 10.9726609829 3 0.6768520018 18.4180798740 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.088935321072526 @@ 7 2 -108.887856491036459 @@ 7 3 -108.614242373002071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2714 % Double Excitation Contribution (+/-): 0.5404 % / 1.1882 % ||T1||/||T2|| : 7.5398 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 | | 0.978525 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.031738 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.028371 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.041110 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052293 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.041071 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.027680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2199 % Double Excitation Contribution (+/-): 0.1850 % / 0.5950 % ||T1||/||T2|| : 11.2781 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 | | 0.964478 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008454 | | 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008496 | | 5 3 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.003700 | | 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008496 | | 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | -0.005017 | | 5 3 1 1 | 2 3 2 2 | 16 10 | (-) 772 | 0.004546 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005013 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.015168 | | 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004160 | | 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | 0.007908 | | 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | -0.007399 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.005916 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.012286 | | 5 3 1 1 | 6 6 2 3 | 20 20 | (-) 1616 | -0.004456 | | 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.006504 | | 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | 0.006750 | | 7 3 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | -0.004125 | | 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.006043 | | 1 3 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.003698 | | 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003831 | | 1 3 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.005067 | | 1 3 5 1 | 13 4 2 3 | 84 18 | (-) 1512 | -0.009528 | | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004425 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.006066 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.010586 | | 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.005142 | | 5 1 1 3 | 11 4 3 1 | 39 28 | (-) 2307 | 0.003767 | | 5 1 1 3 | 12 4 3 1 | 40 28 | (-) 2308 | -0.003909 | | 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | 0.004862 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.016979 | | 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.003859 | | 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.004944 | | 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.005105 | | 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.004017 | | 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.007367 | | 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | 0.004597 | | 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.005016 | | 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | 0.003936 | | 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.005642 | | 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | -0.013612 | | 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | 0.010897 | | 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.009568 | | 1 1 5 3 | 2 3 2 1 | 73 27 | (-) 2257 | -0.005187 | | 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006508 | | 1 1 5 3 | 10 8 1 1 | 68 32 | (+) 2672 | 0.003563 | | 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | 0.003544 | | 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | -0.006119 | | 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | -0.012117 | | 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | 0.009941 | | 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.009578 | | 1 1 5 3 | 6 8 2 1 | 77 32 | (-) 2681 | -0.003727 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.008414 | | 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.005077 | | 5 7 1 5 | 11 1 1 2 | 11 46 | (-) 3791 | -0.003545 | | 7 7 3 5 | 7 3 1 2 | 57 48 | (-) 4005 | -0.003703 | | 5 4 2 1 | 5 2 1 2 | 29 5 | (-) 4701 | -0.003617 | | 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.004618 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.005069 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003775 | | 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.005278 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.012274 | | 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004377 | | 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.004943 | | 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.004553 | | 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.006047 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011169 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.004831 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (-) 8249 | -0.004955 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.005069 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003775 | | 7 2 1 2 | 4 2 1 1 | 4 41 | (-) 8251 | 0.003558 | | 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | -0.004056 | | 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | 0.009919 | | 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | -0.007236 | | 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.006168 | | 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.005005 | | 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.005272 | | 7 2 1 2 | 2 3 1 1 | 2 42 | (-) 8304 | -0.003679 | | 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.004557 | | 7 2 1 2 | 5 3 1 1 | 5 42 | (-) 8307 | 0.003942 | | 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.006972 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (+) 8424 | -0.003833 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.008014 | | 7 2 1 2 | 6 5 2 1 | 14 44 | (+) 8426 | 0.003570 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.006152 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.007190 | | 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.006047 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | -0.003554 | | 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | -0.004726 | | 8 2 2 2 | 2 4 1 1 | 26 43 | (-) 8383 | 0.003771 | | 8 2 2 2 | 3 4 1 1 | 27 43 | (-) 8384 | 0.004725 | | 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | -0.004965 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.009154 | | 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.005836 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.005337 | | 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | -0.006097 | | 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | 0.005662 | | 3 2 5 2 | 4 3 1 1 | 45 42 | (-) 8347 | -0.003589 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.007623 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.008747 | | 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.008698 | | 7 3 1 3 | 4 3 3 1 | 20 49 | (-) 8707 | 0.005007 | | 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.004582 | | 5 3 3 3 | 10 2 1 1 | 37 48 | (-) 8669 | 0.003925 | | 7 5 1 5 | 6 7 3 2 | 22 74 | (-) 10084 | 0.003597 | | 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.004319 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.003935 | | 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.006622 | | 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.004133 | | 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.004019 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.010328 | | 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.005218 | | 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005488 | | 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | 0.006690 | | 6 1 3 2 | 1 10 1 1 | 18 31 | (-) 11450 | 0.003654 | | 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004874 | | 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | -0.004613 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (+) 11427 | -0.003563 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.004880 | | 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | 0.011602 | | 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | -0.009744 | | 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.009632 | | 4 1 5 2 | 2 9 2 1 | 30 30 | (+) 11431 | 0.003558 | | 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.005066 | | 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.007756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.003533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2775 % Double Excitation Contribution (+/-): 0.6596 % / 3.0629 % ||T1||/||T2|| : 5.0856 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 | | 0.943539 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.054490 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.053994 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.104148 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.055027 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.045935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038588 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 18 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 0.2441393734 6.6433702894 2 0.2739979558 7.4558636472 3 0.8766030082 23.8535812557 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.046955001429453 @@ 8 2 -109.017096419022408 @@ 8 3 -108.414491366596408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4519 % Double Excitation Contribution : 2.5481 % ||T1||/||T2|| : 6.1842 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 | | -0.693111 | | 7 2 | 1 1 | 10 | | 0.693114 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.037601 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.034394 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.034392 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.037603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197435 Printed all double excitations greater than 0.031926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9091 % Double Excitation Contribution : 3.0909 % ||T1||/||T2|| : 5.5994 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 | | 0.692193 | | 7 2 | 1 1 | 10 | | 0.692189 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.039610 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.039607 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.046171 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.046171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1192 % Double Excitation Contribution : 8.8808 % ||T1||/||T2|| : 3.2032 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 | | 0.669930 | | 7 2 | 2 1 | 11 | | 0.670013 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.095444 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.111526 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.111533 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.095433 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.062681 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.062686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190913 Printed all double excitations greater than 0.059601 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 18 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 0.2014685787 5.4822389015 2 0.2406739202 6.5490705124 3 0.8722694236 23.7356584214 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.089625796085329 @@ 8 2 -109.050420454573384 @@ 8 3 -108.418824951147073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2706 % Double Excitation Contribution (+/-): 0.1829 % / 0.5465 % ||T1||/||T2|| : 11.6665 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 | | 0.697634 | | 7 2 | 1 1 | 10 | | 0.697638 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.019005 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.019005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.017080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0434 % Double Excitation Contribution (+/-): 0.2188 % / 0.7378 % ||T1||/||T2|| : 10.1754 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 | | 0.698629 | | 7 2 | 1 1 | 10 | | -0.698623 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.021965 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.021962 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.022891 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.022891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6364 % Double Excitation Contribution (+/-): 0.4825 % / 1.8810 % ||T1||/||T2|| : 6.4272 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 | | 0.691223 | | 7 2 | 2 1 | 11 | | 0.691235 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.042296 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.050387 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.050390 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.042295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030748 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 : -109.2910943747935875 Iter. 1: Coupled cluster CCSD energy : -109.0151598685817333 Iter. 2: Coupled cluster CCSD energy : -109.1268179679971553 Iter. 3: Coupled cluster CCSD energy : -109.1326740326143181 Iter. 4: Coupled cluster CCSD energy : -109.1405176032172903 Iter. 5: Coupled cluster CCSD energy : -109.1433089079143883 Iter. 6: Coupled cluster CCSD energy : -109.1441186644393611 Iter. 7: Coupled cluster CCSD energy : -109.1443589299128547 Iter. 8: Coupled cluster CCSD energy : -109.1444424855860689 Iter. 9: Coupled cluster CCSD energy : -109.1444439309499330 Iter. 10: Coupled cluster CCSD energy : -109.1444421547872139 Iter. 11: Coupled cluster CCSD energy : -109.1444428957244810 Iter. 12: Coupled cluster CCSD energy : -109.1444419373962660 Iter. 13: Coupled cluster CCSD energy : -109.1444423683593357 Iter. 14: Coupled cluster CCSD energy : -109.1444422422006397 Iter. 15: Coupled cluster CCSD energy : -109.1444422342562888 CCSD energy converged to within 0.10D-07 is -109.144442234256 Final 2-norm of the CC vector function: 1.45289925D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6323949182 Total RSTAR energy: -109.2910943748 Total CCSD energy: -109.1444422343 +--------------------------------------------+ ! 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 0.2858345848 7.7779547062 2 0.3477214293 9.4619814114 3 0.4218736615 11.4797662910 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.858607649503597 @@ 1 2 -108.796720804931482 @@ 1 3 -108.722568572762498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9585 % Double Excitation Contribution : 99.0415 % ||T1||/||T2|| : 0.0984 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 | | 0.060352 | | 2 2 | 2 1 | 41 | | -0.022518 | | 3 3 | 1 1 | 47 | | 0.060352 | | 3 3 | 2 1 | 48 | | -0.022518 | | 5 5 | 1 2 | 68 | | -0.028365 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.394617 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.394617 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.751943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.019580 Printed all double excitations greater than 0.199039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0255 % Double Excitation Contribution : 99.9745 % ||T1||/||T2|| : 0.0160 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 | | -0.011291 | | 3 3 | 5 1 | 51 | | -0.011291 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283159 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.566318 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283160 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283159 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.566318 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.003194 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6014 % Double Excitation Contribution : 93.3986 % ||T1||/||T2|| : 0.2659 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 | | -0.169767 | | 2 2 | 2 1 | 41 | | 0.059804 | | 3 3 | 1 1 | 47 | | 0.169767 | | 3 3 | 2 1 | 48 | | -0.059805 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.603934 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.603934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8912 Printed all single excitations greater than 0.051387 Printed all double excitations greater than 0.193286 -------------------------- 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 0.4760012006 12.9526515552 2 0.5149615818 14.0128174545 3 0.5809988048 15.8097817034 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.668441033609824 @@ 1 2 -108.629480652500092 @@ 1 3 -108.563443429437797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7739 % Double Excitation Contribution (+/-): 72.1032 % / 19.1229 % ||T1||/||T2|| : 0.3101 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 | | 0.115336 | | 3 3 | 1 1 | 47 | | 0.115336 | | 5 5 | 1 2 | 68 | | 0.229503 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.221714 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.279759 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.221714 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.279759 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.776756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.059242 Printed all double excitations greater than 0.191025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.8886 % Double Excitation Contribution (+/-): 1.1114 % / 72.0000 % ||T1||/||T2|| : 0.6064 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 | | 0.502788 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.571664 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.571664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.103708 Printed all double excitations greater than 0.171010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3470 % Double Excitation Contribution (+/-): 0.7684 % / 5.8846 % ||T1||/||T2|| : 3.7458 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 | | 0.419571 | | 5 5 | 1 2 | 68 | | 0.830173 | | 5 5 | 2 2 | 69 | | -0.216830 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.055714 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.079023 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.055714 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.079023 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.067725 | | 5 6 2 1 | 1 1 1 2 | 25 9 | (-) 10497 | -0.054638 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.104496 | | 5 7 3 1 | 1 1 1 2 | 28 9 | (-) 12115 | -0.054638 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.104496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193232 Printed all double excitations greater than 0.051587 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3739184768 10.1748393367 2 0.4322234749 11.7613990396 3 0.4767406424 12.9727727890 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.770523757408810 @@ 2 2 -108.712218759372149 @@ 2 3 -108.667701591849976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4986 % Double Excitation Contribution : 72.5014 % ||T1||/||T2|| : 0.6159 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 | | 0.509452 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.640393 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.185589 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.477321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.104878 Printed all double excitations greater than 0.170296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0451 % Double Excitation Contribution : 99.9549 % ||T1||/||T2|| : 0.0212 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 | | 0.011479 | | 1 2 | 8 1 | 29 | | 0.006444 | | 2 1 | 5 3 | 19 | | 0.009798 | | 4 3 | 1 1 | 35 | | 0.011486 | | 4 3 | 2 1 | 36 | | 0.006444 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.483732 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.483759 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.483753 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.483745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.004246 Printed all double excitations greater than 0.199955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8653 % Double Excitation Contribution : 78.1347 % ||T1||/||T2|| : 0.5290 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 | | 0.458117 | +-----------------------------------------------------------------------------+ | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.702891 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.410054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.093521 Printed all double excitations greater than 0.176788 ******************************************************************************* -------------------------- 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 1 3.72039660D-01 2.95837235D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 3.72039660D-01-2.95837235D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37203966 2 0.37203966 3 0.45944801 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00295837 2 -0.00295837 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3541671567 9.6373785767 2 0.3683425534 10.0231107421 3 0.4243714707 11.5477351362 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.790275077513130 @@ 2 2 -108.776099680831038 @@ 2 3 -108.720070763583095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0661 % Double Excitation Contribution (+/-): 7.3309 % / 89.6030 % ||T1||/||T2|| : 0.1779 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 | | 0.125988 | | 2 1 | 2 3 | 16 | | -0.047275 | | 6 5 | 1 2 | 46 | | -0.102054 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.608265 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.260633 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.674493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.035020 Printed all double excitations greater than 0.196910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4682 % Double Excitation Contribution (+/-): 2.8417 % / 10.6901 % ||T1||/||T2|| : 2.5279 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 | | 0.917378 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.197439 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.161893 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.218957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.185977 Printed all double excitations greater than 0.073571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.0857 % Double Excitation Contribution (+/-): 24.6481 % / 25.2662 % ||T1||/||T2|| : 1.0017 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 | | 0.696860 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.486007 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.376136 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.275045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.141542 Printed all double excitations greater than 0.141300 ******************************************************************************* -------------------------- 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 0.3739185015 10.1748400087 2 0.4322234955 11.7613995993 3 0.4767406895 12.9727740694 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.770523732711737 @@ 3 2 -108.712218738804353 @@ 3 3 -108.667701544797737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4986 % Double Excitation Contribution : 72.5014 % ||T1||/||T2|| : 0.6159 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 | | 0.509452 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.185589 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.640393 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.477320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.104878 Printed all double excitations greater than 0.170296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0451 % Double Excitation Contribution : 99.9549 % ||T1||/||T2|| : 0.0212 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 | | -0.011481 | | 1 3 | 8 1 | 32 | | -0.006444 | | 3 1 | 5 3 | 19 | | 0.009798 | | 4 2 | 1 1 | 22 | | 0.011484 | | 4 2 | 2 1 | 23 | | 0.006444 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.483753 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.483740 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.483744 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.483751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.004246 Printed all double excitations greater than 0.199955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8652 % Double Excitation Contribution : 78.1348 % ||T1||/||T2|| : 0.5290 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 | | 0.458116 | +-----------------------------------------------------------------------------+ | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.410054 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.702892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.093520 Printed all double excitations greater than 0.176788 ******************************************************************************* -------------------------- 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 1 3.72029617D-01 2.95861706D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 3.72029617D-01-2.95861706D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37202962 2 0.37202962 3 0.45945341 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00295862 2 -0.00295862 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3541671580 9.6373786117 2 0.3683425524 10.0231107154 3 0.4243714710 11.5477351441 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.790275076228099 @@ 3 2 -108.776099681813506 @@ 3 3 -108.720070763294942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0661 % Double Excitation Contribution (+/-): 7.3309 % / 89.6031 % ||T1||/||T2|| : 0.1778 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 | | -0.125988 | | 3 1 | 2 3 | 16 | | 0.047275 | | 7 5 | 1 2 | 46 | | 0.102054 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.608249 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.260633 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.674509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.035020 Printed all double excitations greater than 0.196910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4682 % Double Excitation Contribution (+/-): 2.8417 % / 10.6901 % ||T1||/||T2|| : 2.5279 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 | | 0.917378 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.218961 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.197434 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.161893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.185977 Printed all double excitations greater than 0.073571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.0857 % Double Excitation Contribution (+/-): 24.6481 % / 25.2662 % ||T1||/||T2|| : 1.0017 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 | | 0.696860 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.376166 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.486007 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.275016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.141542 Printed all double excitations greater than 0.141300 ******************************************************************************* -------------------------- 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 0.3477212554 9.4619766779 2 0.4218747116 11.4797948671 3 0.4259274616 11.5900758027 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.796720978882632 @@ 4 2 -108.722567522607676 @@ 4 3 -108.718514772674538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0193 % Double Excitation Contribution : 99.9807 % ||T1||/||T2|| : 0.0139 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 | | -0.009826 | | 3 2 | 5 1 | 14 | | 0.009826 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.492702 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.492702 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.492702 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.492702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.002779 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6789 % Double Excitation Contribution : 96.3211 % ||T1||/||T2|| : 0.1954 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 | | -0.126734 | | 2 3 | 2 1 | 18 | | 0.044644 | | 3 2 | 1 1 | 10 | | -0.126734 | | 3 2 | 2 1 | 11 | | 0.044644 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.534642 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.366992 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.534642 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.366992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.038361 Printed all double excitations greater than 0.196287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0317 % Double Excitation Contribution : 99.9683 % ||T1||/||T2|| : 0.0178 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 | | -0.009969 | | 2 3 | 2 1 | 18 | | 0.004102 | | 2 3 | 5 1 | 21 | | 0.005674 | | 3 2 | 1 1 | 10 | | -0.009969 | | 3 2 | 2 1 | 11 | | 0.004102 | | 3 2 | 5 1 | 14 | | 0.005674 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.394670 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.572559 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.394670 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.572559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.003562 Printed all double excitations greater than 0.199968 ******************************************************************************* -------------------------- 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 0.2844024073 7.7389831766 2 0.3444787189 9.3737427724 3 0.4438927499 12.0789361649 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.860039826906871 @@ 4 2 -108.799963515347216 @@ 4 3 -108.700549484381455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2087 % Double Excitation Contribution (+/-): 0.0680 % / 99.7233 % ||T1||/||T2|| : 0.0457 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 | | 0.029301 | | 2 3 | 5 1 | 21 | | 0.009601 | | 3 2 | 1 1 | 10 | | 0.029300 | | 3 2 | 5 1 | 14 | | 0.009601 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.490938 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.486543 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.490938 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.486543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.009136 Printed all double excitations greater than 0.199791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7542 % Double Excitation Contribution (+/-): 0.1563 % / 99.0895 % ||T1||/||T2|| : 0.0872 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 | | -0.058753 | | 3 2 | 1 1 | 10 | | 0.058753 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.495925 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.479791 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.495925 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.479791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.017369 Printed all double excitations greater than 0.199244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5176 % Double Excitation Contribution (+/-): 8.3478 % / 83.1346 % ||T1||/||T2|| : 0.3051 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 | | 0.192090 | | 2 3 | 2 1 | 18 | | -0.070758 | | 3 2 | 1 1 | 10 | | -0.192090 | | 3 2 | 2 1 | 11 | | 0.070757 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.278720 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.401224 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.415589 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.401224 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.415589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9104 Printed all single excitations greater than 0.058370 Printed all double excitations greater than 0.191293 ******************************************************************************* -------------------------- 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 0.1925773223 5.2402955085 2 0.3084643939 8.3937431362 3 0.5791934483 15.7606554548 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.951864911909198 @@ 5 2 -108.835977840404325 @@ 5 3 -108.565248785912189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1620 % Double Excitation Contribution : 4.8380 % ||T1||/||T2|| : 4.4350 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 | | 0.684795 | | 7 3 | 1 1 | 51 | | -0.684795 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.079391 | | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.047286 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.079391 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.047286 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.060294 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.060294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4306 % Double Excitation Contribution : 4.5694 % ||T1||/||T2|| : 4.5700 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 | | 0.662129 | | 6 2 | 1 1 | 43 | | -0.485631 | | 7 3 | 1 1 | 51 | | -0.485631 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.057916 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.044926 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.047572 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.044926 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.047572 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.047501 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.047501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195377 Printed all double excitations greater than 0.042752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8717 % Double Excitation Contribution : 7.1283 % ||T1||/||T2|| : 3.6095 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 | | 0.240891 | | 5 1 | 1 3 | 29 | | 0.687645 | | 5 1 | 2 3 | 30 | | 0.300411 | | 6 2 | 1 1 | 43 | | 0.352884 | | 7 3 | 1 1 | 51 | | 0.352884 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.083499 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.080979 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.080979 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.076598 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.076598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.192740 Printed all double excitations greater than 0.053398 ******************************************************************************* -------------------------- 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 0.0443455411 1.2067035582 2 0.1142706516 3.1094626058 3 0.3185344991 8.6677646400 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.100096693107602 @@ 5 2 -109.030171582614074 @@ 5 3 -108.825907735124019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4273 % Double Excitation Contribution (+/-): 0.1633 % / 0.4094 % ||T1||/||T2|| : 13.1767 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 | | 0.693053 | | 7 3 | 1 1 | 51 | | 0.693053 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005589 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007358 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006205 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006302 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003896 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.007358 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006205 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006302 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003896 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005589 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005297 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004106 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003055 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005044 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003660 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003475 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.007215 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003110 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004586 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004514 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003660 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003110 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003475 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004586 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004514 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003688 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009515 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005297 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008867 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003858 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003041 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003132 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008047 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003489 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.007215 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004106 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003055 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005044 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004407 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004407 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003031 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003031 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003619 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011651 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005390 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004106 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011651 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004106 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004501 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005080 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003764 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003093 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003623 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007866 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003492 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003336 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004501 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005916 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006900 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005029 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003679 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003152 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004275 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012838 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003438 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012090 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.003431 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003152 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007958 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004275 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004399 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003403 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012090 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011651 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004106 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003619 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011651 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005390 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004106 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005080 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003764 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003093 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003623 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007866 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004501 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003492 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003336 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004501 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003152 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012090 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005916 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006900 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005029 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003679 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003152 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007958 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012090 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003431 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004275 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004275 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012838 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003438 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004399 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003403 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009515 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008047 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003489 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008867 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003858 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003041 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003688 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.003027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3152 % Double Excitation Contribution (+/-): 0.0879 % / 0.5969 % ||T1||/||T2|| : 12.0426 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 | | -0.697573 | | 7 3 | 1 1 | 51 | | 0.697573 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.020892 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.020892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.016551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9087 % Double Excitation Contribution (+/-): 0.1787 % / 0.9126 % ||T1||/||T2|| : 9.5201 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 | | 0.952379 | | 5 1 | 2 3 | 30 | | -0.237240 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.032739 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.032739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020893 ******************************************************************************* -------------------------- 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 0.1924778779 5.2375894879 2 0.3699807667 10.0676887939 3 0.5958113097 16.2128504659 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.951964356338181 @@ 6 2 -108.774461467522713 @@ 6 3 -108.548630924520069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5788 % Double Excitation Contribution : 5.4212 % ||T1||/||T2|| : 4.1769 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 | | 0.964226 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.065631 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.118688 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.068300 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.048431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194503 Printed all double excitations greater than 0.046567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9583 % Double Excitation Contribution : 4.0417 % ||T1||/||T2|| : 4.8726 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 | | 0.951744 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.042557 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.056736 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.046296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2212 % Double Excitation Contribution : 45.7788 % ||T1||/||T2|| : 1.0883 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 | | -0.706248 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.494851 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.181133 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.327869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.147270 Printed all double excitations greater than 0.135320 ******************************************************************************* -------------------------- 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 0.1482077320 4.0329375378 2 0.3214505827 8.7471153094 3 0.6052772097 16.4704307076 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.996234502276721 @@ 6 2 -108.822991651591749 @@ 6 3 -108.539165024520742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8120 % Double Excitation Contribution (+/-): 0.1665 % / 1.0216 % ||T1||/||T2|| : 9.1199 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 | | 0.981755 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.028371 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.040677 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.028159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0795 % Double Excitation Contribution (+/-): 0.1163 % / 0.8041 % ||T1||/||T2|| : 10.3749 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 | | 0.959401 | | 5 2 | 2 1 | 26 | | -0.211057 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.020160 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.022567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4836 % Double Excitation Contribution (+/-): 0.5348 % / 14.9816 % ||T1||/||T2|| : 2.3334 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 | | 0.896723 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.128336 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.128823 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.288570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.183830 Printed all double excitations greater than 0.078782 ******************************************************************************* -------------------------- 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 0.1924778779 5.2375894879 2 0.3699807667 10.0676887939 3 0.5958113097 16.2128504659 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.951964356338181 @@ 7 2 -108.774461467522698 @@ 7 3 -108.548630924520069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5788 % Double Excitation Contribution : 5.4212 % ||T1||/||T2|| : 4.1769 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 | | 0.964226 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.065631 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.068300 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.118688 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.048431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194503 Printed all double excitations greater than 0.046567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9583 % Double Excitation Contribution : 4.0417 % ||T1||/||T2|| : 4.8726 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 | | 0.951744 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.042557 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.056736 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.046296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2212 % Double Excitation Contribution : 45.7788 % ||T1||/||T2|| : 1.0883 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 | | -0.706248 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.181133 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.494851 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.327869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.147270 Printed all double excitations greater than 0.135320 ******************************************************************************* -------------------------- 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 0.1482077320 4.0329375378 2 0.3214505827 8.7471153094 3 0.6052772097 16.4704307076 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.996234502276721 @@ 7 2 -108.822991651591735 @@ 7 3 -108.539165024520742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8120 % Double Excitation Contribution (+/-): 0.1665 % / 1.0216 % ||T1||/||T2|| : 9.1199 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 | | 0.981755 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.040677 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.028371 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.028159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0795 % Double Excitation Contribution (+/-): 0.1163 % / 0.8041 % ||T1||/||T2|| : 10.3749 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 | | 0.959401 | | 5 3 | 2 1 | 29 | | -0.211057 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.020160 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.022567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4836 % Double Excitation Contribution (+/-): 0.5348 % / 14.9816 % ||T1||/||T2|| : 2.3334 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 | | 0.896723 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.128823 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.128336 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.288570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.183830 Printed all double excitations greater than 0.078782 ******************************************************************************* -------------------------- 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 0.1694503198 4.6109777578 2 0.1925773664 5.2402967068 3 0.8150530771 22.1787224313 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.974991914411660 @@ 8 2 -108.951864867872445 @@ 8 3 -108.329389157200936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7014 % Double Excitation Contribution : 3.2986 % ||T1||/||T2|| : 5.4144 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 | | -0.689790 | | 7 2 | 1 1 | 10 | | 0.689790 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.040145 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.040145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1620 % Double Excitation Contribution : 4.8380 % ||T1||/||T2|| : 4.4351 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 | | 0.684795 | | 7 2 | 1 1 | 10 | | 0.684795 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.046072 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.046072 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.060293 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.060293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1703 % Double Excitation Contribution : 20.8297 % ||T1||/||T2|| : 1.9496 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 | | 0.622934 | | 7 2 | 2 1 | 11 | | 0.622969 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.126719 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.132680 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.132685 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.126712 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.157335 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.118583 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.157329 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.118579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.177955 Printed all double excitations greater than 0.091279 ******************************************************************************* -------------------------- 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 0.1142704514 3.1094571579 2 0.1537436582 4.1835777543 3 0.7308548333 19.8875716713 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.030171782820943 @@ 8 2 -108.990698576012690 @@ 8 3 -108.413587400932983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3152 % Double Excitation Contribution (+/-): 0.0879 % / 0.5969 % ||T1||/||T2|| : 12.0425 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 | | 0.697572 | | 7 2 | 1 1 | 10 | | 0.697572 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.016635 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.016635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.016551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8931 % Double Excitation Contribution (+/-): 0.1031 % / 1.0037 % ||T1||/||T2|| : 9.4523 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 | | 0.697483 | | 7 2 | 1 1 | 10 | | -0.697483 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.022109 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.022109 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.029894 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.029894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4875 % Double Excitation Contribution (+/-): 0.7078 % / 95.8048 % ||T1||/||T2|| : 0.1901 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 | | 0.058465 | | 6 3 | 2 1 | 19 | | -0.052245 | | 7 2 | 2 1 | 11 | | -0.052247 | | 8 1 | 1 3 | 7 | | -0.156673 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.670327 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.670325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.037349 Printed all double excitations greater than 0.196482 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 : -109.1444422342562888 Iter. 1: Coupled cluster CC3 energy : -109.2146871497821650 Iter. 2: Coupled cluster CC3 energy : -109.1930929597523630 Iter. 3: Coupled cluster CC3 energy : -109.1954028220182238 Iter. 4: Coupled cluster CC3 energy : -109.1967136167189807 Iter. 5: Coupled cluster CC3 energy : -109.1973215357404285 Iter. 6: Coupled cluster CC3 energy : -109.1976906457322087 Iter. 7: Coupled cluster CC3 energy : -109.1978615655137759 Iter. 8: Coupled cluster CC3 energy : -109.1978798487402003 Iter. 9: Coupled cluster CC3 energy : -109.1978838737641979 Iter. 10: Coupled cluster CC3 energy : -109.1978822463767784 Iter. 11: Coupled cluster CC3 energy : -109.1978837380940917 Iter. 12: Coupled cluster CC3 energy : -109.1978839305961060 Iter. 13: Coupled cluster CC3 energy : -109.1978842908219036 Iter. 14: Coupled cluster CC3 energy : -109.1978844584937036 Iter. 15: Coupled cluster CC3 energy : -109.1978845262637776 Iter. 16: Coupled cluster CC3 energy : -109.1978845478738549 Iter. 17: Coupled cluster CC3 energy : -109.1978845492845238 CC3 energy converged to within 0.10D-07 is -109.197884549285 Final 2-norm of the CC vector function: 1.16407030D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6323949182 Total RSTAR energy: -109.1444422343 Total CC3 energy: -109.1978845493 +--------------------------------------------+ ! 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= 0.421874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2131143395 5.7991361718 2 0.2855288001 7.7696338822 3 0.3436530531 9.3512752637 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.984770209822599 @@ 1 2 -108.912355749197800 @@ 1 3 -108.854231496152778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6805 % Double Excitation Contribution : 99.3195 % ||T1||/||T2|| : 0.0828 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 | | 0.051529 | | 2 2 | 2 1 | 41 | | -0.019777 | | 3 3 | 1 1 | 47 | | 0.051529 | | 3 3 | 2 1 | 48 | | -0.019777 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.393909 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.200456 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.393909 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.744899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.016499 Printed all double excitations greater than 0.199318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0243 % Double Excitation Contribution : 99.9757 % ||T1||/||T2|| : 0.0156 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 | | -0.011026 | | 3 3 | 5 1 | 51 | | -0.011026 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.282883 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.565778 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.282883 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.282888 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.565785 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.282888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.003119 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6524 % Double Excitation Contribution : 99.3476 % ||T1||/||T2|| : 0.0810 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 | | -0.050597 | | 2 2 | 2 1 | 41 | | 0.021511 | | 3 3 | 1 1 | 47 | | 0.050597 | | 3 3 | 2 1 | 48 | | -0.021511 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.363088 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.363089 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.530635 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.530634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9126 Printed all single excitations greater than 0.016154 Printed all double excitations greater than 0.199347 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= 0.343653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215771 5.871420 2 0.287919 7.834664 3 0.346924 9.440296 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= 0.346924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215646 5.868019 2 0.287821 7.832019 3 0.346795 9.436762 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= 0.346795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215650 5.868133 2 0.287825 7.832124 3 0.346798 9.436848 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.851086740097955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6935 % Double Excitation Contribution : 99.3065 % ||T1||/||T2|| : 0.0836 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 | | 0.052041 | | 2 2 | 2 1 | 41 | | -0.019920 | | 3 3 | 1 1 | 47 | | 0.052041 | | 3 3 | 2 1 | 48 | | -0.019920 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.394068 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.200400 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.394068 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.744743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.016655 Printed all double excitations greater than 0.199305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0244 % Double Excitation Contribution : 99.9756 % ||T1||/||T2|| : 0.0156 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 | | -0.011038 | | 3 3 | 5 1 | 51 | | -0.011038 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.282882 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.565760 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.282882 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.282881 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.565758 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.282881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.003122 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6911 % Double Excitation Contribution : 99.3089 % ||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 | | -0.052305 | | 2 2 | 2 1 | 41 | | 0.021920 | | 3 3 | 1 1 | 47 | | 0.052305 | | 3 3 | 2 1 | 48 | | -0.021920 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.364561 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.364561 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.531057 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.531056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9145 Printed all single excitations greater than 0.016627 Printed all double excitations greater than 0.199308 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= 0.287825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217565 5.920245 2 0.289545 7.878910 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= 0.289545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217511 5.918787 2 0.289496 7.877574 Converged root to diff. 0.000049 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.908389025066356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7026 % Double Excitation Contribution : 99.2974 % ||T1||/||T2|| : 0.0841 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 | | 0.052396 | | 2 2 | 2 1 | 41 | | -0.020028 | | 3 3 | 1 1 | 47 | | 0.052396 | | 3 3 | 2 1 | 48 | | -0.020028 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.394202 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.200358 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.394202 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.744610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.016765 Printed all double excitations greater than 0.199296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0244 % Double Excitation Contribution : 99.9756 % ||T1||/||T2|| : 0.0156 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 | | -0.011044 | | 3 3 | 5 1 | 51 | | -0.011044 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.282876 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.565749 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.282876 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.282876 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.565748 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.282876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.003124 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= 0.217511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219731 5.979182 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219665 5.977386 Converged root to diff. 0.000066 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.978219656477748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7133 % Double Excitation Contribution : 99.2867 % ||T1||/||T2|| : 0.0848 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 | | 0.052805 | | 2 2 | 2 1 | 41 | | -0.020152 | | 3 3 | 1 1 | 47 | | 0.052805 | | 3 3 | 2 1 | 48 | | -0.020152 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.394343 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.200309 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.394343 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.744472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.016891 Printed all double excitations greater than 0.199285 -------------------------- 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= 0.580999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3801118568 10.3433697773 2 0.4189491373 11.4001859406 3 0.5622766146 15.3003249933 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.817772692516044 @@ 1 2 -108.778935411945255 @@ 1 3 -108.635607934642891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1429 % Double Excitation Contribution (+/-): 73.5321 % / 23.3251 % ||T1||/||T2|| : 0.1801 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 | | 0.164658 | | 5 5 | 2 2 | 69 | | -0.036775 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.242213 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.304113 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.242213 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.304113 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.770724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.035456 Printed all double excitations greater than 0.196832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9629 % Double Excitation Contribution (+/-): 1.8683 % / 90.1688 % ||T1||/||T2|| : 0.2941 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 | | 0.267681 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.641888 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.641888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.056437 Printed all double excitations greater than 0.191872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1186 % Double Excitation Contribution (+/-): 3.2012 % / 11.6802 % ||T1||/||T2|| : 2.3916 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 | | 0.443059 | | 5 5 | 1 2 | 68 | | 0.757986 | | 5 5 | 2 2 | 69 | | -0.212100 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.084716 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.196195 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.084716 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.196195 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.142246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.184519 Printed all double excitations greater than 0.077153 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= 0.562277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381107 10.370448 2 0.419768 11.422457 3 0.562620 15.309677 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= 0.562620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381089 10.369972 2 0.419753 11.422062 3 0.562621 15.309691 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.635263752255128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1704 % Double Excitation Contribution (+/-): 73.5126 % / 23.3170 % ||T1||/||T2|| : 0.1809 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 | | 0.165141 | | 5 5 | 2 2 | 69 | | -0.036866 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.242148 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.304054 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.242148 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.304054 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.770652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.035611 Printed all double excitations greater than 0.196804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9980 % Double Excitation Contribution (+/-): 1.8608 % / 90.1413 % ||T1||/||T2|| : 0.2948 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 | | 0.268332 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.641750 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.641750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.056561 Printed all double excitations greater than 0.191835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4065 % Double Excitation Contribution (+/-): 3.1013 % / 11.4922 % ||T1||/||T2|| : 2.4192 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 | | 0.442746 | | 5 5 | 1 2 | 68 | | 0.760124 | | 5 5 | 2 2 | 69 | | -0.212433 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.084191 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.194009 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.084191 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.194009 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.140572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.184831 Printed all double excitations greater than 0.076403 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= 0.419753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388134 10.561656 2 0.425582 11.580675 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= 0.425582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387864 10.554313 2 0.425359 11.574613 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= 0.425359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387874 10.554580 2 0.425367 11.574835 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.772517170105360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3777 % Double Excitation Contribution (+/-): 73.3653 % / 23.2570 % ||T1||/||T2|| : 0.1870 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 | | 0.168708 | | 5 5 | 2 2 | 69 | | -0.037530 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.241702 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.303614 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.241702 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.303614 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.770074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.036757 Printed all double excitations greater than 0.196593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2795 % Double Excitation Contribution (+/-): 1.8108 % / 89.9097 % ||T1||/||T2|| : 0.3004 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 | | 0.273421 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.640640 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.640640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.057548 Printed all double excitations greater than 0.191542 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389586 10.601177 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389513 10.599193 Converged root to diff. 0.000073 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.808371360664324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4291 % Double Excitation Contribution (+/-): 73.3277 % / 23.2432 % ||T1||/||T2|| : 0.1884 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 | | 0.169538 | | 5 5 | 2 2 | 69 | | -0.037677 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.241625 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.303516 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.241625 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.303516 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.769902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.037036 Printed all double excitations greater than 0.196541 ******************************************************************************* -------------------------- 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= 0.476741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2877702595 7.8306270943 2 0.3429850305 9.3330974433 3 0.3893738191 10.5954005928 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.910114289825415 @@ 2 2 -108.854899518779987 @@ 2 3 -108.808510730184850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6999 % Double Excitation Contribution : 90.3001 % ||T1||/||T2|| : 0.3277 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 | | 0.067507 | | 6 5 | 1 2 | 46 | | 0.297649 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.694691 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.214708 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.566673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.062289 Printed all double excitations greater than 0.190053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0355 % Double Excitation Contribution : 99.9645 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.009757 | | 1 2 | 8 1 | 29 | | 0.005598 | | 2 1 | 5 3 | 19 | | 0.009641 | | 4 3 | 1 1 | 35 | | 0.009757 | | 4 3 | 2 1 | 36 | | 0.005598 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.489994 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.489994 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489994 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.489994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.003771 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0135 % Double Excitation Contribution : 97.9865 % ||T1||/||T2|| : 0.1433 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 | | 0.038690 | | 6 5 | 1 2 | 46 | | 0.130268 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.412828 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.825780 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.247668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.028380 Printed all double excitations greater than 0.197976 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= 0.389374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291872 7.942238 2 0.346998 9.442283 3 0.393407 10.705146 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= 0.393407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291694 7.937387 2 0.346819 9.437426 3 0.393228 10.700280 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= 0.393228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291702 7.937617 2 0.346827 9.437642 3 0.393236 10.700494 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.804648608079475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0871 % Double Excitation Contribution : 89.9129 % ||T1||/||T2|| : 0.3349 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 | | 0.068547 | | 6 5 | 1 2 | 46 | | 0.303703 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.693814 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.213771 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.564913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.063520 Printed all double excitations greater than 0.189645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0359 % Double Excitation Contribution : 99.9641 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.009815 | | 1 2 | 8 1 | 29 | | 0.005630 | | 2 1 | 5 3 | 19 | | 0.009649 | | 4 3 | 1 1 | 35 | | 0.009815 | | 4 3 | 2 1 | 36 | | 0.005630 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.489803 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.489803 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489803 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.489803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.003787 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1715 % Double Excitation Contribution : 97.8285 % ||T1||/||T2|| : 0.1490 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 | | 0.039046 | | 6 5 | 1 2 | 46 | | 0.135800 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.408638 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.825631 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.250857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.029472 Printed all double excitations greater than 0.197817 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= 0.346827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293744 7.993171 2 0.348841 9.492452 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= 0.348841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293659 7.990871 2 0.348755 9.490110 Converged root to diff. 0.000086 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.849129426452407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2829 % Double Excitation Contribution : 89.7171 % ||T1||/||T2|| : 0.3385 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 | | 0.069055 | | 6 5 | 1 2 | 46 | | 0.306721 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.693307 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.213338 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.564052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.064134 Printed all double excitations greater than 0.189438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0360 % Double Excitation Contribution : 99.9640 % ||T1||/||T2|| : 0.0190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.009851 | | 1 2 | 8 1 | 29 | | 0.005645 | | 2 1 | 5 3 | 19 | | 0.009654 | | 4 3 | 1 1 | 35 | | 0.009851 | | 4 3 | 2 1 | 36 | | 0.005645 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.489708 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.489708 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489708 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.489708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.003797 Printed all double excitations greater than 0.199964 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295989 8.054281 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295894 8.051687 Converged root to diff. 0.000095 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.901990503718210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5117 % Double Excitation Contribution : 89.4883 % ||T1||/||T2|| : 0.3427 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 | | 0.069651 | | 6 5 | 1 2 | 46 | | 0.310208 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.692876 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.212808 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.562900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.064844 Printed all double excitations greater than 0.189196 ******************************************************************************* -------------------------- 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= 0.424371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2603905889 7.0855883586 2 0.2975729601 8.0973721471 3 0.3637014846 9.8968208348 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.937493960405732 @@ 2 2 -108.900311589211228 @@ 2 3 -108.834183064700184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4641 % Double Excitation Contribution (+/-): 7.0794 % / 90.4565 % ||T1||/||T2|| : 0.1589 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 | | 0.104542 | | 2 1 | 2 3 | 16 | | -0.043615 | | 6 5 | 1 2 | 46 | | -0.102528 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.624713 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.255524 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.031395 Printed all double excitations greater than 0.197521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5148 % Double Excitation Contribution (+/-): 27.7096 % / 46.7757 % ||T1||/||T2|| : 0.5853 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 | | 0.498394 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.187613 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.516285 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.542371 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.335391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.101024 Printed all double excitations greater than 0.172610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9746 % Double Excitation Contribution (+/-): 1.6450 % / 86.3804 % ||T1||/||T2|| : 0.3688 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 | | -0.328369 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.421917 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.765762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.069209 Printed all double excitations greater than 0.187644 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= 0.363701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263235 7.163000 2 0.300729 8.183241 3 0.322482 8.775193 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= 0.322482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265079 7.213173 2 0.302760 8.238519 3 0.324325 8.825320 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= 0.324325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264998 7.210962 2 0.302692 8.236668 3 0.324244 8.823127 Converged root to diff. 0.000081 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.873640595755546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3848 % Double Excitation Contribution (+/-): 7.0709 % / 90.5443 % ||T1||/||T2|| : 0.1563 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 | | 0.106206 | | 2 1 | 2 3 | 16 | | -0.043661 | | 6 5 | 1 2 | 46 | | -0.096591 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.624937 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.255417 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.030885 Printed all double excitations greater than 0.197601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3575 % Double Excitation Contribution (+/-): 26.8923 % / 45.7502 % ||T1||/||T2|| : 0.6137 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 | | 0.516072 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.189488 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.508541 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.536571 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.328829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.104609 Printed all double excitations greater than 0.170461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2111 % Double Excitation Contribution (+/-): 0.1462 % / 99.6426 % ||T1||/||T2|| : 0.0460 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 | | -0.027167 | | 1 2 | 8 1 | 29 | | -0.009980 | | 2 1 | 5 3 | 19 | | 0.018803 | | 4 3 | 1 1 | 35 | | -0.027167 | | 4 3 | 2 1 | 36 | | -0.009980 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.490731 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.490727 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490722 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.490728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.009190 Printed all double excitations greater than 0.199789 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= 0.302692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265941 7.236636 2 0.303704 8.264196 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= 0.303704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265898 7.235443 2 0.303667 8.263204 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.894217366510958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3702 % Double Excitation Contribution (+/-): 7.0737 % / 90.5561 % ||T1||/||T2|| : 0.1558 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 | | 0.106523 | | 2 1 | 2 3 | 16 | | -0.043670 | | 6 5 | 1 2 | 46 | | -0.095437 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.625024 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.255478 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.030791 Printed all double excitations greater than 0.197616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7114 % Double Excitation Contribution (+/-): 26.7366 % / 45.5520 % ||T1||/||T2|| : 0.6191 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 | | 0.519398 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.189838 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.507051 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.535423 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.327579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.105283 Printed all double excitations greater than 0.170045 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267504 7.279158 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267437 7.277325 Converged root to diff. 0.000067 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.930447776769441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3466 % Double Excitation Contribution (+/-): 7.0751 % / 90.5783 % ||T1||/||T2|| : 0.1550 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 | | 0.107069 | | 2 1 | 2 3 | 16 | | -0.043691 | | 6 5 | 1 2 | 46 | | -0.093503 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.625132 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.255518 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.030637 Printed all double excitations greater than 0.197639 ******************************************************************************* -------------------------- 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= 0.476741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2877702570 7.8306270285 2 0.3429850283 9.3330973822 3 0.3893738168 10.5954005306 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.910114292244913 @@ 3 2 -108.854899521025430 @@ 3 3 -108.808510732472612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6999 % Double Excitation Contribution : 90.3001 % ||T1||/||T2|| : 0.3277 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 | | 0.067507 | | 7 5 | 1 2 | 46 | | 0.297649 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.214708 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.694691 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.566673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.062289 Printed all double excitations greater than 0.190053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0355 % Double Excitation Contribution : 99.9645 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.009757 | | 1 3 | 8 1 | 32 | | -0.005598 | | 3 1 | 5 3 | 19 | | 0.009641 | | 4 2 | 1 1 | 22 | | 0.009757 | | 4 2 | 2 1 | 23 | | 0.005598 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.489994 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.489994 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489994 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.489994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.003771 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0135 % Double Excitation Contribution : 97.9865 % ||T1||/||T2|| : 0.1433 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 | | 0.038690 | | 7 5 | 1 2 | 46 | | 0.130268 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.412828 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.247668 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.825780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.028380 Printed all double excitations greater than 0.197976 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= 0.389374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291872 7.942238 2 0.346998 9.442283 3 0.393407 10.705146 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= 0.393407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291694 7.937387 2 0.346819 9.437426 3 0.393228 10.700280 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= 0.393228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291702 7.937617 2 0.346827 9.437642 3 0.393236 10.700494 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.804648608085060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0871 % Double Excitation Contribution : 89.9129 % ||T1||/||T2|| : 0.3349 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 | | 0.068547 | | 7 5 | 1 2 | 46 | | 0.303703 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.213771 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.693814 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.564913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.063520 Printed all double excitations greater than 0.189645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0359 % Double Excitation Contribution : 99.9641 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.009815 | | 1 3 | 8 1 | 32 | | -0.005630 | | 3 1 | 5 3 | 19 | | 0.009649 | | 4 2 | 1 1 | 22 | | 0.009815 | | 4 2 | 2 1 | 23 | | 0.005630 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.489803 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.489803 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489803 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.489803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.003787 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1715 % Double Excitation Contribution : 97.8285 % ||T1||/||T2|| : 0.1490 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 | | 0.039046 | | 7 5 | 1 2 | 46 | | 0.135800 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.408638 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.250857 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.825631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.029472 Printed all double excitations greater than 0.197817 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= 0.346827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293744 7.993171 2 0.348841 9.492452 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= 0.348841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293659 7.990871 2 0.348755 9.490110 Converged root to diff. 0.000086 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.849129426452649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2829 % Double Excitation Contribution : 89.7171 % ||T1||/||T2|| : 0.3385 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 | | 0.069055 | | 7 5 | 1 2 | 46 | | 0.306721 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.213338 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.693307 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.564052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.064134 Printed all double excitations greater than 0.189438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0360 % Double Excitation Contribution : 99.9640 % ||T1||/||T2|| : 0.0190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.009851 | | 1 3 | 8 1 | 32 | | -0.005645 | | 3 1 | 5 3 | 19 | | 0.009654 | | 4 2 | 1 1 | 22 | | 0.009851 | | 4 2 | 2 1 | 23 | | 0.005645 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.489708 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.489708 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.489708 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.489708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.003797 Printed all double excitations greater than 0.199964 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295989 8.054281 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295894 8.051687 Converged root to diff. 0.000095 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.901990503718210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5117 % Double Excitation Contribution : 89.4883 % ||T1||/||T2|| : 0.3427 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 | | 0.069651 | | 7 5 | 1 2 | 46 | | 0.310208 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.212808 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.692876 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.562900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.064844 Printed all double excitations greater than 0.189196 ******************************************************************************* -------------------------- 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= 0.424371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2603904502 7.0855845850 2 0.2975729615 8.0973721846 3 0.3196400005 8.6978468622 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.937494099086038 @@ 3 2 -108.900311587830302 @@ 3 3 -108.878244548795621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4641 % Double Excitation Contribution (+/-): 7.0795 % / 90.4564 % ||T1||/||T2|| : 0.1589 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 | | -0.104539 | | 3 1 | 2 3 | 16 | | 0.043614 | | 7 5 | 1 2 | 46 | | 0.102530 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.624705 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.255527 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.031395 Printed all double excitations greater than 0.197521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5149 % Double Excitation Contribution (+/-): 27.7094 % / 46.7757 % ||T1||/||T2|| : 0.5853 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 | | 0.498396 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.542379 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.187608 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.516284 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.335383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.101025 Printed all double excitations greater than 0.172610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2077 % Double Excitation Contribution (+/-): 0.1465 % / 99.6458 % ||T1||/||T2|| : 0.0456 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 | | 0.026880 | | 1 3 | 8 1 | 32 | | 0.009946 | | 3 1 | 5 3 | 19 | | 0.018777 | | 4 2 | 1 1 | 22 | | -0.026881 | | 4 2 | 2 1 | 23 | | -0.009946 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.490799 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.490799 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490804 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.490802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.009116 Printed all double excitations greater than 0.199792 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= 0.319640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265203 7.216546 2 0.302897 8.242256 3 0.324449 8.828708 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= 0.324449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264992 7.210804 2 0.302664 8.235918 3 0.324239 8.822982 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= 0.324239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265001 7.211056 2 0.302672 8.236130 3 0.324248 8.823233 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.873636682398441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3831 % Double Excitation Contribution (+/-): 7.0800 % / 90.5369 % ||T1||/||T2|| : 0.1562 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 | | -0.106180 | | 3 1 | 2 3 | 16 | | 0.043653 | | 7 5 | 1 2 | 46 | | 0.096535 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.624998 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.255588 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.030875 Printed all double excitations greater than 0.197603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3255 % Double Excitation Contribution (+/-): 26.9071 % / 45.7674 % ||T1||/||T2|| : 0.6132 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 | | 0.515768 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.536666 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.189573 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.508682 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.328885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.104548 Printed all double excitations greater than 0.170499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2112 % Double Excitation Contribution (+/-): 0.1462 % / 99.6426 % ||T1||/||T2|| : 0.0460 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 | | 0.027167 | | 1 3 | 8 1 | 32 | | 0.009981 | | 3 1 | 5 3 | 19 | | 0.018803 | | 4 2 | 1 1 | 22 | | -0.027167 | | 4 2 | 2 1 | 23 | | -0.009981 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.490725 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.490725 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490725 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.490725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.009190 Printed all double excitations greater than 0.199789 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= 0.302672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265942 7.236662 2 0.303704 8.264210 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= 0.303704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265898 7.235453 2 0.303660 8.263002 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.894224789349281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3698 % Double Excitation Contribution (+/-): 7.0754 % / 90.5547 % ||T1||/||T2|| : 0.1558 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 | | -0.106526 | | 3 1 | 2 3 | 16 | | 0.043671 | | 7 5 | 1 2 | 46 | | 0.095418 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.625038 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.255510 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.030789 Printed all double excitations greater than 0.197616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7059 % Double Excitation Contribution (+/-): 26.7384 % / 45.5558 % ||T1||/||T2|| : 0.6191 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 | | 0.519346 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.535443 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.189862 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.507069 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.327586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.105273 Printed all double excitations greater than 0.170052 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267504 7.279157 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267437 7.277325 Converged root to diff. 0.000067 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.930447782917597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3463 % Double Excitation Contribution (+/-): 7.0762 % / 90.5776 % ||T1||/||T2|| : 0.1550 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 | | -0.107070 | | 3 1 | 2 3 | 16 | | 0.043691 | | 7 5 | 1 2 | 46 | | 0.093486 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.625139 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.255538 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.030635 Printed all double excitations greater than 0.197640 ******************************************************************************* -------------------------- 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= 0.425927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2854022198 7.7661894575 2 0.3434774403 9.3464965961 3 0.3553125332 9.6685458565 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.912482329480156 @@ 4 2 -108.854407108962576 @@ 4 3 -108.842572016050312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0184 % Double Excitation Contribution : 99.9816 % ||T1||/||T2|| : 0.0136 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 | | -0.009594 | | 3 2 | 5 1 | 14 | | 0.009594 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.492358 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.492358 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.492358 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.492358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.002714 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3409 % Double Excitation Contribution : 99.6591 % ||T1||/||T2|| : 0.0585 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 | | -0.036565 | | 2 3 | 2 1 | 18 | | 0.015559 | | 3 2 | 1 1 | 10 | | -0.036565 | | 3 2 | 2 1 | 11 | | 0.015559 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.272883 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.647065 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.647065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.011677 Printed all double excitations greater than 0.199659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3124 % Double Excitation Contribution : 98.6876 % ||T1||/||T2|| : 0.1153 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 | | -0.074551 | | 2 3 | 2 1 | 18 | | 0.029120 | | 3 2 | 1 1 | 10 | | -0.074551 | | 3 2 | 2 1 | 11 | | 0.029120 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.664205 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.664205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.022912 Printed all double excitations greater than 0.198683 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= 0.355313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287571 7.825210 2 0.346452 9.427431 3 0.357589 9.730495 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= 0.357589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287503 7.823345 2 0.346359 9.424907 3 0.357517 9.728546 Converged root to diff. 0.000072 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.840367050854667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0184 % Double Excitation Contribution : 99.9816 % ||T1||/||T2|| : 0.0136 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 | | -0.009604 | | 3 2 | 5 1 | 14 | | 0.009604 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.492346 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.492346 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.492346 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.492346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.002716 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3595 % Double Excitation Contribution : 99.6405 % ||T1||/||T2|| : 0.0601 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 | | -0.037700 | | 2 3 | 2 1 | 18 | | 0.015830 | | 3 2 | 1 1 | 10 | | -0.037700 | | 3 2 | 2 1 | 11 | | 0.015830 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.266529 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.648416 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.648416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.011991 Printed all double excitations greater than 0.199640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3516 % Double Excitation Contribution : 98.6484 % ||T1||/||T2|| : 0.1171 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 | | -0.075753 | | 2 3 | 2 1 | 18 | | 0.029360 | | 3 2 | 1 1 | 10 | | -0.075753 | | 3 2 | 2 1 | 11 | | 0.029360 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.664443 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.664443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.023252 Printed all double excitations greater than 0.198644 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= 0.346359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287838 7.832483 2 0.346814 9.437287 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= 0.346814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287825 7.832112 2 0.346796 9.436789 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.851088934925031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0184 % Double Excitation Contribution : 99.9816 % ||T1||/||T2|| : 0.0136 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 | | -0.009603 | | 3 2 | 5 1 | 14 | | 0.009603 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.492345 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.492345 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.492345 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.492345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.002716 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3625 % Double Excitation Contribution : 99.6375 % ||T1||/||T2|| : 0.0603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.037880 | | 2 3 | 2 1 | 18 | | 0.015870 | | 3 2 | 1 1 | 10 | | -0.037880 | | 3 2 | 2 1 | 11 | | 0.015870 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.265743 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.648587 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.648587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.012041 Printed all double excitations greater than 0.199637 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289545 7.878915 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289495 7.877571 Converged root to diff. 0.000049 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.908389132800082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0185 % Double Excitation Contribution : 99.9815 % ||T1||/||T2|| : 0.0136 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 | | -0.009611 | | 3 2 | 5 1 | 14 | | 0.009611 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.492337 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.492337 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.492337 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.492337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.002718 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= 0.443893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2152567186 5.8574332736 2 0.2675895514 7.2814820946 3 0.3687879575 10.0352308043 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.982627830685573 @@ 4 2 -108.930294997850240 @@ 4 3 -108.829096591758045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1988 % Double Excitation Contribution (+/-): 0.0625 % / 99.7387 % ||T1||/||T2|| : 0.0446 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 | | 0.028808 | | 2 3 | 5 1 | 21 | | 0.009387 | | 3 2 | 1 1 | 10 | | 0.028808 | | 3 2 | 5 1 | 14 | | 0.009387 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.485358 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490698 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.485358 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.008918 Printed all double excitations greater than 0.199801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5658 % Double Excitation Contribution (+/-): 0.1960 % / 99.2382 % ||T1||/||T2|| : 0.0754 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 | | -0.050974 | | 3 2 | 1 1 | 10 | | 0.050974 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.465563 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.503075 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.465563 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.503075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.015044 Printed all double excitations greater than 0.199433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7070 % Double Excitation Contribution (+/-): 8.1960 % / 89.0970 % ||T1||/||T2|| : 0.1668 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 | | 0.104983 | | 2 3 | 2 1 | 18 | | -0.046651 | | 3 2 | 1 1 | 10 | | -0.104983 | | 3 2 | 2 1 | 11 | | 0.046651 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.495802 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.414449 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.326099 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.414449 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.326099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9102 Printed all single excitations greater than 0.032906 Printed all double excitations greater than 0.197274 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= 0.368788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217785 5.926227 2 0.270542 7.361832 3 0.371914 10.120285 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= 0.371914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217682 5.923427 2 0.270425 7.358626 3 0.371789 10.116900 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= 0.371789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217686 5.923539 2 0.270429 7.358755 3 0.371794 10.117026 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.826090657849804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1986 % Double Excitation Contribution (+/-): 0.0624 % / 99.7390 % ||T1||/||T2|| : 0.0446 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 | | 0.028782 | | 2 3 | 5 1 | 21 | | 0.009392 | | 3 2 | 1 1 | 10 | | 0.028782 | | 3 2 | 5 1 | 14 | | 0.009392 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.485479 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490566 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.485479 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.008912 Printed all double excitations greater than 0.199801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5697 % Double Excitation Contribution (+/-): 0.1919 % / 99.2384 % ||T1||/||T2|| : 0.0757 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 | | -0.051138 | | 3 2 | 1 1 | 10 | | 0.051138 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.466977 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.502120 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.466977 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.502120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.015096 Printed all double excitations greater than 0.199429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8768 % Double Excitation Contribution (+/-): 8.2831 % / 88.8401 % ||T1||/||T2|| : 0.1721 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 | | 0.108530 | | 2 3 | 2 1 | 18 | | -0.047515 | | 3 2 | 1 1 | 10 | | -0.108530 | | 3 2 | 2 1 | 11 | | 0.047515 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.485005 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.414677 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.331567 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.414677 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.331567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9094 Printed all single excitations greater than 0.033922 Printed all double excitations greater than 0.197102 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= 0.270429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220891 6.010754 2 0.274136 7.459624 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= 0.274136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220779 6.007701 2 0.274006 7.456077 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= 0.274006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220783 6.007810 2 0.274010 7.456201 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.923874189026066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1987 % Double Excitation Contribution (+/-): 0.0623 % / 99.7390 % ||T1||/||T2|| : 0.0446 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 | | 0.028783 | | 2 3 | 5 1 | 21 | | 0.009411 | | 3 2 | 1 1 | 10 | | 0.028783 | | 3 2 | 5 1 | 14 | | 0.009411 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.485683 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490348 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.485683 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.008915 Printed all double excitations greater than 0.199801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5744 % Double Excitation Contribution (+/-): 0.1869 % / 99.2387 % ||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 | | -0.051333 | | 3 2 | 1 1 | 10 | | 0.051333 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.468747 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.500879 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.468747 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.500879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.015158 Printed all double excitations greater than 0.199425 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222380 6.051264 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222333 6.049977 Converged root to diff. 0.000047 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.975551966663858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1987 % Double Excitation Contribution (+/-): 0.0623 % / 99.7390 % ||T1||/||T2|| : 0.0446 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 | | 0.028775 | | 2 3 | 5 1 | 21 | | 0.009417 | | 3 2 | 1 1 | 10 | | 0.028775 | | 3 2 | 5 1 | 14 | | 0.009417 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.485749 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490273 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.485749 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.008914 Printed all double excitations greater than 0.199801 ******************************************************************************* -------------------------- 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= 0.579193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1473800447 4.0104150215 2 0.1812511156 4.9320937455 3 0.4671853650 12.7127604644 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.050504504575287 @@ 5 2 -109.016633433668275 @@ 5 3 -108.730699184281050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2225 % Double Excitation Contribution : 3.7775 % ||T1||/||T2|| : 5.0470 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 | | 0.691389 | | 7 3 | 1 1 | 51 | | -0.691389 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.043577 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.070918 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.043577 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.070918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196186 Printed all double excitations greater than 0.038872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6915 % Double Excitation Contribution : 3.3085 % ||T1||/||T2|| : 5.4060 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 | | 0.334929 | | 6 2 | 1 1 | 43 | | -0.641099 | | 7 3 | 1 1 | 51 | | -0.641099 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.038872 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.038872 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061387 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196664 Printed all double excitations greater than 0.036379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0419 % Double Excitation Contribution : 7.9581 % ||T1||/||T2|| : 3.4008 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 | | 0.881586 | | 6 2 | 1 1 | 43 | | 0.196154 | | 7 3 | 1 1 | 51 | | 0.196154 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.104774 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.061699 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.079263 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.079263 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.079103 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.079103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.191877 Printed all double excitations greater than 0.056420 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= 0.467185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154659 4.208475 2 0.203567 5.539327 3 0.476196 12.957943 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= 0.476196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154126 4.193993 2 0.202017 5.497168 3 0.475519 12.939537 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= 0.475519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154165 4.195039 2 0.202124 5.500083 3 0.475565 12.940789 Converged root to diff. -0.000046 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.722319271940663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1510 % Double Excitation Contribution : 3.8490 % ||T1||/||T2|| : 4.9981 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 | | 0.690989 | | 7 3 | 1 1 | 51 | | -0.690989 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.043456 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.070557 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.043456 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.070557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196113 Printed all double excitations greater than 0.039238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5919 % Double Excitation Contribution : 3.4081 % ||T1||/||T2|| : 5.3237 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 | | 0.374562 | | 6 2 | 1 1 | 43 | | -0.629072 | | 7 3 | 1 1 | 51 | | -0.629072 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.039926 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.039926 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061235 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196562 Printed all double excitations greater than 0.036922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0385 % Double Excitation Contribution : 7.9615 % ||T1||/||T2|| : 3.4001 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 | | 0.869038 | | 6 2 | 1 1 | 43 | | 0.215424 | | 7 3 | 1 1 | 51 | | 0.215424 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.104332 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.061521 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.080005 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.080005 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.080202 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.080202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.191873 Printed all double excitations greater than 0.056432 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= 0.202124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167297 4.552389 2 0.236814 6.444028 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= 0.236814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165913 4.514717 2 0.233495 6.353717 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= 0.233495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166046 4.518344 2 0.233823 6.362658 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= 0.233823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166033 4.517996 2 0.233795 6.361884 Converged root to diff. 0.000028 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.964089591823125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0220 % Double Excitation Contribution : 3.9780 % ||T1||/||T2|| : 4.9131 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 | | 0.690255 | | 7 3 | 1 1 | 51 | | -0.690255 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.043456 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.043456 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.043093 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.069754 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.043093 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.069754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195982 Printed all double excitations greater than 0.039890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3680 % Double Excitation Contribution : 3.6320 % ||T1||/||T2|| : 5.1511 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 | | 0.442612 | | 6 2 | 1 1 | 43 | | -0.604766 | | 7 3 | 1 1 | 51 | | -0.604766 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.041078 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.041797 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.041797 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060266 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.060266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196334 Printed all double excitations greater than 0.038115 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168669 4.589722 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168573 4.587099 Converged root to diff. 0.000096 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.029311766723467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9948 % Double Excitation Contribution : 4.0052 % ||T1||/||T2|| : 4.8957 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 | | 0.690095 | | 7 3 | 1 1 | 51 | | -0.690095 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.044747 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.044747 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.042987 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.069550 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.042987 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.069550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040026 ******************************************************************************* -------------------------- 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= 0.318534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0501388261 1.3643468611 2 0.1020183041 2.7760592683 3 0.3102433871 8.4421520051 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.147745723176115 @@ 5 2 -109.095866245220620 @@ 5 3 -108.887641162179008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3635 % Double Excitation Contribution (+/-): 0.1505 % / 0.4860 % ||T1||/||T2|| : 12.4946 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 | | 0.695419 | | 7 3 | 1 1 | 51 | | 0.695419 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005395 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007204 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006276 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006331 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003886 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.007204 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006276 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006331 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003886 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005395 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009149 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004882 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003468 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004320 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005178 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003808 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003203 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010795 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003368 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004907 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004820 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004882 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003468 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003808 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003368 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003203 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004907 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004820 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004241 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004372 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009149 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009503 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004345 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003273 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003507 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006028 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010795 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004320 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005178 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004229 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004229 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004059 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012523 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005711 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004231 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012523 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004231 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004749 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005212 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004318 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003573 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003827 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008244 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003821 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003894 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004749 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005497 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006904 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005121 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003755 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003216 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004382 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015482 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003992 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012937 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.003541 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003216 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008288 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004382 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004621 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003515 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012937 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012523 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004231 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004059 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012523 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005711 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004231 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005212 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004318 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003573 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003827 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008244 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004749 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003821 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003894 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004749 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003216 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012937 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005497 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006904 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005121 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003755 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003216 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008288 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012937 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003541 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004382 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004382 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015482 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003992 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004621 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003515 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004372 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006028 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009503 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004345 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003273 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004241 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3573 % Double Excitation Contribution (+/-): 0.1007 % / 0.5419 % ||T1||/||T2|| : 12.4340 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 | | -0.699819 | | 7 3 | 1 1 | 51 | | 0.699819 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004996 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006719 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005697 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006539 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.003604 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006719 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005697 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006539 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003604 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.004996 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010548 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.009359 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003638 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.005142 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012942 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005193 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004255 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004610 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003761 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009326 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004322 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005278 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | -0.004280 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004920 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004109 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005142 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003761 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004322 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005278 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004920 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006133 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010548 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012942 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005193 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | 0.004280 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004109 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003495 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.009359 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.003638 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009326 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004255 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.004610 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003794 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003794 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003874 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012458 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.005682 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004250 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004355 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003445 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003643 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.004036 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | 0.003577 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007575 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003877 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003618 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.003932 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.003551 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006273 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003732 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003417 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003317 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.004062 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004359 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005252 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005513 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015109 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.003859 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012685 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | 0.003509 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003515 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004184 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003670 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004415 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003456 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003874 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012458 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005682 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004250 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004355 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003445 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003643 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.004036 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | -0.003577 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007575 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003877 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003618 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003932 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003515 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004184 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003670 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003551 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006273 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005252 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003732 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003417 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003317 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.004062 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012685 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003509 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004359 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005513 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015109 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003859 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004415 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003456 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005843 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006631 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007921 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004841 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005617 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007357 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003601 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005843 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006631 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006133 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007921 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003495 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003601 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004841 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005617 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7578 % Double Excitation Contribution (+/-): 0.1845 % / 1.0576 % ||T1||/||T2|| : 8.9165 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 | | 0.956378 | | 5 1 | 2 3 | 30 | | -0.220375 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.034676 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.034676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022290 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= 0.310243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.050205 1.366141 2 0.102275 2.783044 3 0.310352 8.445111 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= 0.310352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.050204 1.366118 2 0.102272 2.782955 3 0.310351 8.445072 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.887533851206612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3635 % Double Excitation Contribution (+/-): 0.1505 % / 0.4860 % ||T1||/||T2|| : 12.4943 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 | | 0.695413 | | 7 3 | 1 1 | 51 | | 0.695413 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005395 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007204 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006277 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006330 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003887 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.007204 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006277 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006330 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003887 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005395 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009149 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004885 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003469 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004319 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005178 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003808 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003203 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010795 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003368 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004907 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004819 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004885 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003469 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003808 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003368 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003203 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004907 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004819 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004241 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004372 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009149 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009503 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004345 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003273 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003507 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006028 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010795 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004319 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005178 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004229 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004229 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004059 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012523 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005711 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004231 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012523 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004231 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004750 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005213 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004318 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003573 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003827 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008245 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003821 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003894 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004750 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005497 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006903 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005121 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003755 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003216 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004382 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015484 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003992 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012937 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.003541 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003216 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008288 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004382 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004621 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003515 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012937 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012523 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004231 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004059 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012523 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005711 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004231 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005213 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004318 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003573 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003827 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008245 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004750 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003821 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003894 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004750 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003216 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012937 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005497 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006903 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005121 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003755 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003216 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008288 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012937 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003541 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004382 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004382 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015484 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003992 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004621 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003515 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004372 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006028 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009503 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004345 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003273 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004241 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3572 % Double Excitation Contribution (+/-): 0.1007 % / 0.5421 % ||T1||/||T2|| : 12.4324 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 | | -0.699812 | | 7 3 | 1 1 | 51 | | 0.699812 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004997 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006728 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005704 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006542 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.003608 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006728 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005704 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006542 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003608 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.004997 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010598 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.009386 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003654 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.005142 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012943 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005192 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004250 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004610 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003761 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009315 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004322 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005277 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | -0.004279 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004920 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004108 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005142 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003761 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004322 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005277 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004920 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006124 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010598 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012943 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005192 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | 0.004279 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004108 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003494 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.009386 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.003654 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009315 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004250 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.004610 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003795 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003795 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003873 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012455 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.005681 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004250 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004355 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003446 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003640 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.004036 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | 0.003577 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007575 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003876 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003617 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.003931 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.003560 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006277 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003734 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003419 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003317 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.004061 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004360 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005252 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005503 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015095 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.003858 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012683 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | 0.003508 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003514 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004184 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003669 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004417 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003456 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003873 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012455 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005681 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004250 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004355 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003446 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003640 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.004036 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | -0.003577 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007575 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003876 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003617 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003931 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003514 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004184 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003669 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003560 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006277 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005252 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003734 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003419 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003317 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.004061 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012683 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003508 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004360 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005503 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015095 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003858 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004417 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003456 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005843 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006631 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007916 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004840 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005617 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007356 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003599 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005843 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006631 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006124 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007916 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003494 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003599 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004840 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005617 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7579 % Double Excitation Contribution (+/-): 0.1845 % / 1.0576 % ||T1||/||T2|| : 8.9166 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 | | 0.956373 | | 5 1 | 2 3 | 30 | | -0.220373 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.034676 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.034676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022290 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= 0.102272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051864 1.411284 2 0.107862 2.935066 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= 0.107862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051829 1.410329 2 0.107735 2.931619 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= 0.107735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051829 1.410350 2 0.107738 2.931698 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.090146636173074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3681 % Double Excitation Contribution (+/-): 0.1495 % / 0.4824 % ||T1||/||T2|| : 12.5402 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 | | 0.695128 | | 7 3 | 1 1 | 51 | | 0.695128 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005452 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007284 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006322 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006351 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003908 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.007284 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006322 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006351 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003908 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005452 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009030 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004593 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003392 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004305 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005186 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003800 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010696 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003346 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004872 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004776 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004593 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003392 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003800 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003346 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004872 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004776 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004204 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004442 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009030 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009380 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004307 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003258 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003493 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006080 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010696 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004305 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005186 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004264 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004264 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004030 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012484 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005696 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004226 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012484 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004226 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004755 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005226 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004289 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003536 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003816 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008244 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003802 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003852 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004755 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005503 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006903 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005107 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003747 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003209 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004378 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015299 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003958 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012901 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.003537 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003209 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008260 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004378 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004620 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003517 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012901 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012484 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004226 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004030 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012484 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005696 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004226 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005226 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004289 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003536 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003816 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008244 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004755 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003802 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003852 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004755 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003209 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012901 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005503 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006903 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005107 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003747 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003209 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008260 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012901 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003537 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004378 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004378 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015299 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003958 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004620 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003517 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004442 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006080 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009380 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004307 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003258 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004204 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.003180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3532 % Double Excitation Contribution (+/-): 0.0989 % / 0.5479 % ||T1||/||T2|| : 12.3934 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 | | -0.699619 | | 7 3 | 1 1 | 51 | | 0.699619 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005061 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006886 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005792 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006592 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.003641 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006886 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005792 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006592 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003641 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005061 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011583 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.009954 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003928 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004788 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012927 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005169 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004229 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004616 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003754 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009195 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004295 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005249 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | -0.004259 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004898 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004091 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004788 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003754 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004295 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005249 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004898 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005845 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011583 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012927 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005169 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | 0.004259 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004091 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003401 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.009954 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.003928 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009195 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004229 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.004616 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003827 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003827 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003863 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012431 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.005679 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004250 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004357 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003442 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003604 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.004037 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | 0.003569 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007583 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003888 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003604 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.003931 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.003655 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006345 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003748 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003432 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003319 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.004059 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004360 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005282 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005064 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015024 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.003847 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012653 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | 0.003508 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003521 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004184 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003658 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004423 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003462 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003863 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012431 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005679 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004250 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004357 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003442 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003604 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.004037 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | -0.003569 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007583 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003888 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003604 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003931 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003521 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004184 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003658 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003655 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006345 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005282 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003748 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003432 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003319 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.004059 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012653 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003508 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004360 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005064 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015024 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003847 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004423 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003462 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005839 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006625 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007863 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004831 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005609 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007347 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003568 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005839 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006625 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005845 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007863 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003401 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003568 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004831 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005609 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003217 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.051829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052208 1.420647 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.052208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052206 1.420586 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.145678972346815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3690 % Double Excitation Contribution (+/-): 0.1493 % / 0.4817 % ||T1||/||T2|| : 12.5492 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 | | 0.695069 | | 7 3 | 1 1 | 51 | | 0.695069 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005467 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.007307 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006334 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006358 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003913 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.007307 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006334 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006358 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003913 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005467 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009005 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004539 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003376 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004297 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005188 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003798 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010676 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003344 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004863 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004765 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004539 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003376 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003798 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003344 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004863 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004765 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004197 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004458 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009005 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009350 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004298 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003255 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003491 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006087 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010676 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004297 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005188 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004275 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004275 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004023 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012474 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005693 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004225 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012474 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004225 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004755 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005228 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004283 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003528 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003814 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008244 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003798 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003843 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004755 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005506 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006902 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005105 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003743 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003208 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004377 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015261 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003951 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012892 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.003535 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003208 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008254 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004377 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004621 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003516 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012892 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012474 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004225 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004023 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012474 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005693 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004225 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005228 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004283 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003528 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003814 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008244 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004755 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003798 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003843 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004755 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003208 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012892 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005506 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006902 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005105 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003743 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003208 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008254 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012892 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.003535 | | 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 | -0.015261 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003951 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004621 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003516 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004458 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006087 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009350 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004298 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003255 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004197 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.003177 ******************************************************************************* -------------------------- 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= 0.595811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1675690479 4.5597857454 2 0.3384358176 9.2093070618 3 0.5253913945 14.2966270968 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.030315501337000 @@ 6 2 -108.859448731733693 @@ 6 3 -108.672493154768603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6739 % Double Excitation Contribution : 5.3261 % ||T1||/||T2|| : 4.2161 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 | | 0.967771 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073769 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.113292 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.063758 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.052397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194601 Printed all double excitations greater than 0.046157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6661 % Double Excitation Contribution : 4.3339 % ||T1||/||T2|| : 4.6983 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 | | 0.957459 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.050745 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.079399 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.043001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195618 Printed all double excitations greater than 0.041636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9386 % Double Excitation Contribution : 65.0614 % ||T1||/||T2|| : 0.7328 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 | | -0.562282 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603856 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.240180 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.400259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.118218 Printed all double excitations greater than 0.161321 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= 0.525391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170418 4.637309 2 0.341503 9.292756 3 0.529269 14.402137 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= 0.529269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170273 4.633354 2 0.341345 9.288465 3 0.529067 14.396649 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= 0.529067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170280 4.633552 2 0.341353 9.288681 3 0.529079 14.396973 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.668805499562936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6089 % Double Excitation Contribution : 5.3911 % ||T1||/||T2|| : 4.1892 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 | | 0.967346 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073722 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.114918 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.064882 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.052796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194534 Printed all double excitations greater than 0.046437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6780 % Double Excitation Contribution : 4.3220 % ||T1||/||T2|| : 4.7050 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 | | 0.957228 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.050481 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.078608 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.042647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.6878 % Double Excitation Contribution : 64.3122 % ||T1||/||T2|| : 0.7449 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 | | -0.568258 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.599563 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.236350 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.399685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.119479 Printed all double excitations greater than 0.160390 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= 0.341353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176341 4.798494 2 0.348061 9.471227 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= 0.348061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176156 4.793462 2 0.347854 9.465592 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= 0.347854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176162 4.793611 2 0.347860 9.465761 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.850024204906859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4857 % Double Excitation Contribution : 5.5143 % ||T1||/||T2|| : 4.1394 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 | | 0.966498 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073500 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.118062 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.066957 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.053600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.194408 Printed all double excitations greater than 0.046965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7052 % Double Excitation Contribution : 4.2948 % ||T1||/||T2|| : 4.7206 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 | | 0.956717 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.049848 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.076784 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.041834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041448 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180399 4.908906 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180306 4.906375 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.017578574016582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4206 % Double Excitation Contribution : 5.5794 % ||T1||/||T2|| : 4.1138 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 | | 0.966002 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073222 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.119824 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.068073 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.054055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194341 Printed all double excitations greater than 0.047241 ******************************************************************************* -------------------------- 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= 0.605277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1279942430 3.4829005227 2 0.2975417052 8.0965216581 3 0.5231497023 14.2356275474 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.069890306292010 @@ 6 2 -108.900342844104770 @@ 6 3 -108.674734847028517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7879 % Double Excitation Contribution (+/-): 0.2071 % / 1.0049 % ||T1||/||T2|| : 9.0280 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 | | 0.985426 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026193 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.040522 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0083 % Double Excitation Contribution (+/-): 0.1214 % / 0.8703 % ||T1||/||T2|| : 9.9917 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 | | 0.967359 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.024907 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.028613 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.022817 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.020337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4540 % Double Excitation Contribution (+/-): 11.0846 % / 71.4615 % ||T1||/||T2|| : 0.4598 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 | | -0.129999 | | 6 1 | 1 2 | 9 | | 0.380799 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.579741 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.305726 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.558660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.083556 Printed all double excitations greater than 0.181710 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= 0.523150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131011 3.565002 2 0.300587 8.179393 3 0.528462 14.380183 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= 0.528462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130832 3.560122 2 0.300405 8.174427 3 0.528138 14.371375 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= 0.528138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130843 3.560412 2 0.300415 8.174719 3 0.528158 14.371907 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.669726657191546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7803 % Double Excitation Contribution (+/-): 0.2052 % / 1.0145 % ||T1||/||T2|| : 8.9991 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 | | 0.985238 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025919 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.041039 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0122 % Double Excitation Contribution (+/-): 0.1209 % / 0.8669 % ||T1||/||T2|| : 10.0118 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 | | 0.967042 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.024725 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.028363 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.022646 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.020155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5277 % Double Excitation Contribution (+/-): 10.5267 % / 69.9456 % ||T1||/||T2|| : 0.4926 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 | | -0.130788 | | 6 1 | 1 2 | 9 | | 0.407148 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.566837 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.297974 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.560270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.088380 Printed all double excitations greater than 0.179413 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= 0.300415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137242 3.734534 2 0.307095 8.356480 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= 0.307095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137087 3.730316 2 0.306931 8.352012 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= 0.306931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137090 3.730417 2 0.306935 8.352118 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.890949858739788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7679 % Double Excitation Contribution (+/-): 0.2005 % / 1.0316 % ||T1||/||T2|| : 8.9533 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 | | 0.984824 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025283 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.041958 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0221 % Double Excitation Contribution (+/-): 0.1197 % / 0.8582 % ||T1||/||T2|| : 10.0627 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 | | 0.966295 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.024276 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.027750 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.022232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019778 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140640 3.827008 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140577 3.825289 Converged root to diff. 0.000063 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.057307755365770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7645 % Double Excitation Contribution (+/-): 0.1975 % / 1.0380 % ||T1||/||T2|| : 8.9408 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 | | 0.984595 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024909 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.022965 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.042320 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.026001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022231 ******************************************************************************* -------------------------- 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= 0.595811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1675690479 4.5597857454 2 0.3384358176 9.2093070618 3 0.5253913945 14.2966270968 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.030315501337000 @@ 7 2 -108.859448731733693 @@ 7 3 -108.672493154768603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6739 % Double Excitation Contribution : 5.3261 % ||T1||/||T2|| : 4.2161 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 | | 0.967771 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073769 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.063758 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.113292 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.052397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194601 Printed all double excitations greater than 0.046157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6661 % Double Excitation Contribution : 4.3339 % ||T1||/||T2|| : 4.6983 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 | | 0.957459 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.050745 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.079399 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.043001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195618 Printed all double excitations greater than 0.041636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9386 % Double Excitation Contribution : 65.0614 % ||T1||/||T2|| : 0.7328 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 | | -0.562282 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.240180 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603856 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.400259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.118218 Printed all double excitations greater than 0.161321 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= 0.525391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170418 4.637309 2 0.341503 9.292756 3 0.529269 14.402137 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= 0.529269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170273 4.633354 2 0.341345 9.288465 3 0.529067 14.396649 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= 0.529067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170280 4.633552 2 0.341353 9.288681 3 0.529079 14.396973 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.668805499562936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6089 % Double Excitation Contribution : 5.3911 % ||T1||/||T2|| : 4.1892 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 | | 0.967346 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073722 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.064882 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.114918 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.052796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194534 Printed all double excitations greater than 0.046437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6780 % Double Excitation Contribution : 4.3220 % ||T1||/||T2|| : 4.7050 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 | | 0.957228 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.050481 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.078608 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.042647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.6878 % Double Excitation Contribution : 64.3122 % ||T1||/||T2|| : 0.7449 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 | | -0.568258 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.236350 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.599563 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.399685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.119479 Printed all double excitations greater than 0.160390 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= 0.341353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176341 4.798494 2 0.348061 9.471227 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= 0.348061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176156 4.793462 2 0.347854 9.465592 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= 0.347854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176162 4.793611 2 0.347860 9.465761 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.850024204906859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4857 % Double Excitation Contribution : 5.5143 % ||T1||/||T2|| : 4.1394 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 | | 0.966498 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073500 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.066957 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.118062 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.053600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.194408 Printed all double excitations greater than 0.046965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7052 % Double Excitation Contribution : 4.2948 % ||T1||/||T2|| : 4.7206 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 | | 0.956717 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.049848 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.076784 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.041834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041448 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180399 4.908906 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180306 4.906375 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.017578574016582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4206 % Double Excitation Contribution : 5.5794 % ||T1||/||T2|| : 4.1138 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 | | 0.966002 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073222 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.068073 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.119824 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.054055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194341 Printed all double excitations greater than 0.047241 ******************************************************************************* -------------------------- 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= 0.605277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1279942430 3.4829005227 2 0.2975417052 8.0965216581 3 0.5231497023 14.2356275474 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.069890306292010 @@ 7 2 -108.900342844104770 @@ 7 3 -108.674734847028517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7879 % Double Excitation Contribution (+/-): 0.2071 % / 1.0049 % ||T1||/||T2|| : 9.0280 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 | | 0.985426 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026193 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.040522 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0083 % Double Excitation Contribution (+/-): 0.1214 % / 0.8703 % ||T1||/||T2|| : 9.9917 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 | | 0.967359 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.024907 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.028613 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.022817 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.020337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4540 % Double Excitation Contribution (+/-): 11.0846 % / 71.4615 % ||T1||/||T2|| : 0.4598 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 | | -0.129999 | | 7 1 | 1 2 | 9 | | 0.380799 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.305726 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.579741 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.558660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.083556 Printed all double excitations greater than 0.181710 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= 0.523150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131011 3.565002 2 0.300587 8.179393 3 0.528462 14.380183 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= 0.528462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130832 3.560122 2 0.300405 8.174427 3 0.528138 14.371375 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= 0.528138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130843 3.560412 2 0.300415 8.174719 3 0.528158 14.371907 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.669726657191546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7803 % Double Excitation Contribution (+/-): 0.2052 % / 1.0145 % ||T1||/||T2|| : 8.9991 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 | | 0.985238 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025919 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.041039 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0122 % Double Excitation Contribution (+/-): 0.1209 % / 0.8669 % ||T1||/||T2|| : 10.0118 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 | | 0.967042 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.024725 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.028363 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.022646 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.020155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5277 % Double Excitation Contribution (+/-): 10.5267 % / 69.9456 % ||T1||/||T2|| : 0.4926 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 | | -0.130788 | | 7 1 | 1 2 | 9 | | 0.407148 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.297974 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.566837 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.560270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.088380 Printed all double excitations greater than 0.179413 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= 0.300415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137242 3.734534 2 0.307095 8.356480 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= 0.307095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137087 3.730316 2 0.306931 8.352012 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= 0.306931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137090 3.730417 2 0.306935 8.352118 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.890949858739788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7679 % Double Excitation Contribution (+/-): 0.2005 % / 1.0316 % ||T1||/||T2|| : 8.9533 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 | | 0.984824 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025283 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.041958 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0221 % Double Excitation Contribution (+/-): 0.1197 % / 0.8582 % ||T1||/||T2|| : 10.0627 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 | | 0.966295 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.024276 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.027750 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.022232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019778 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140640 3.827008 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140577 3.825289 Converged root to diff. 0.000063 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.057307755365770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7645 % Double Excitation Contribution (+/-): 0.1975 % / 1.0380 % ||T1||/||T2|| : 8.9408 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 | | 0.984595 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024909 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.042320 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.022965 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.026001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022231 ******************************************************************************* -------------------------- 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= 0.815053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1011966545 2.7537010470 2 0.1249185291 3.3992060898 3 0.7390339099 20.1101356673 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.096687894761359 @@ 8 2 -109.072966020200965 @@ 8 3 -108.458850639355603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8256 % Double Excitation Contribution : 2.1744 % ||T1||/||T2|| : 6.7074 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 | | -0.696919 | | 7 2 | 1 1 | 10 | | 0.696919 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008365 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008365 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010655 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006003 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010655 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006003 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012895 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012793 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.015656 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.006052 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009440 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007688 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008496 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007688 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008496 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.013901 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.011358 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009440 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014313 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013808 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012793 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.013901 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.011358 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009440 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.015656 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.006052 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009440 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014313 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012895 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013808 | | 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | 0.006050 | | 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | -0.006050 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006486 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006486 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023855 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008228 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023855 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008228 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.008730 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.006231 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007759 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006500 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007363 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014690 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008085 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008085 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.009705 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.009705 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006754 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007294 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008632 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025049 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006754 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007294 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008632 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008520 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007005 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025049 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023855 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008228 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023855 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008228 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008085 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.008730 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.006231 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007759 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006500 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007363 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014690 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008085 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006754 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006754 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007294 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.009705 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007294 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.009705 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025049 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025049 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008632 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008632 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008520 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007005 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012793 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009440 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010402 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006155 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006711 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017395 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006390 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008264 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005964 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.017828 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006805 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014313 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007346 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018308 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006312 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.007809 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009440 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.006212 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.008847 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006114 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012793 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009440 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.007809 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009440 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008264 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006155 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007346 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018308 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006312 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017395 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005964 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.017828 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006805 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014313 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006390 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.006212 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010402 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006711 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.008847 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197814 Printed all double excitations greater than 0.005898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4346 % Double Excitation Contribution : 3.5654 % ||T1||/||T2|| : 5.2007 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 | | 0.692568 | | 7 2 | 1 1 | 10 | | 0.692568 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.043569 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.071711 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.043569 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.071711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196402 Printed all double excitations greater than 0.037765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8594 % Double Excitation Contribution : 99.1406 % ||T1||/||T2|| : 0.0931 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 | | -0.037782 | | 7 2 | 1 1 | 10 | | -0.037783 | | 8 1 | 1 3 | 7 | | -0.071257 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.676547 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.676538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.018541 Printed all double excitations greater than 0.199139 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= 0.739034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110677 3.011669 2 0.133606 3.635591 3 0.749171 20.385981 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= 0.749171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109527 2.980369 2 0.132546 3.606749 3 0.747908 20.351622 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= 0.747908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109670 2.984278 2 0.132677 3.610327 3 0.748067 20.355951 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= 0.748067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109653 2.983805 2 0.132661 3.609890 3 0.748047 20.355408 Converged root to diff. 0.000020 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.449837063035702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7746 % Double Excitation Contribution : 2.2254 % ||T1||/||T2|| : 6.6284 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 | | -0.696592 | | 7 2 | 1 1 | 10 | | 0.696592 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008442 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008442 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010762 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006072 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010762 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006072 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013034 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012826 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.017986 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.007406 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009361 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.008103 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008754 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.008103 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008754 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.015812 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.012580 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009361 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014345 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014019 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012826 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.015812 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.012580 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009361 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.017986 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.007406 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009361 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014345 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013034 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014019 | | 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | 0.006044 | | 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | -0.006044 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006526 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006526 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023912 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008242 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023912 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008242 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.008755 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.006253 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007700 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006425 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007375 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014741 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008137 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008137 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.009855 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.009855 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006770 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007285 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008648 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025105 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006770 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007285 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008648 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008544 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007034 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025105 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023912 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008242 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023912 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008242 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008137 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.008755 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.006253 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007700 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006425 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007375 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014741 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008137 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006770 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006770 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007285 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.009855 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007285 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.009855 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025105 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025105 | | 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 | 0.008544 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007034 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012826 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009361 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010389 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | -0.006144 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006695 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017481 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006371 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008281 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005970 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.016945 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006580 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014345 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007348 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018466 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006292 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.009026 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009361 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.006199 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.008875 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006146 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012826 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009361 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.009026 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009361 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008281 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | 0.006144 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007348 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018466 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006292 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017481 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005970 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.016945 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006580 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014345 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006371 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.006199 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010389 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006695 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.008875 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197762 Printed all double excitations greater than 0.005967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3667 % Double Excitation Contribution : 3.6333 % ||T1||/||T2|| : 5.1501 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 | | 0.692190 | | 7 2 | 1 1 | 10 | | 0.692190 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.043632 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.071507 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.043632 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.071507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8477 % Double Excitation Contribution : 99.1523 % ||T1||/||T2|| : 0.0925 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 | | -0.036325 | | 7 2 | 1 1 | 10 | | -0.036325 | | 8 1 | 1 3 | 7 | | -0.072360 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.673795 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.673793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.018414 Printed all double excitations greater than 0.199150 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= 0.132661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149060 4.056129 2 0.169881 4.622706 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= 0.169881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147659 4.017997 2 0.168526 4.585824 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= 0.168526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147709 4.019358 2 0.168574 4.587141 Converged root to diff. -0.000048 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.029310231695078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4477 % Double Excitation Contribution : 2.5523 % ||T1||/||T2|| : 6.1790 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 | | -0.694633 | | 7 2 | 1 1 | 10 | | 0.694633 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008917 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008917 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011327 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006446 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011327 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006446 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013568 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012909 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027809 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012918 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009071 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.010110 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009948 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.010110 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009948 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023801 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.017540 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007236 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009071 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014416 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014905 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012909 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023801 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.017540 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007236 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009071 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027809 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012918 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009071 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014416 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013568 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014905 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006778 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006778 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024071 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008288 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024071 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008288 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.008849 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007354 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007376 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014928 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008335 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008335 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010482 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010482 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006829 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007215 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008707 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025246 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006829 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007215 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008707 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008624 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007160 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025246 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024071 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008288 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024071 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008288 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008335 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.008849 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007354 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007376 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014928 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008335 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006829 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006829 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007215 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010482 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007215 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010482 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025246 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025246 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008707 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008707 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008624 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007160 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012909 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.011874 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009491 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009071 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010248 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006592 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017648 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008298 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007866 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012544 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014416 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007328 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018985 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.014113 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009071 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.008986 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.011874 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009491 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012909 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009071 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007866 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.014113 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009071 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008298 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007328 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018985 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017648 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012544 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014416 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010248 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006592 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.008986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197431 Printed all double excitations greater than 0.006390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9952 % Double Excitation Contribution : 4.0048 % ||T1||/||T2|| : 4.8959 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 | | 0.690098 | | 7 2 | 1 1 | 10 | | 0.690098 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.042995 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.069555 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.042995 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.069555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040024 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148502 4.040950 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148474 4.040176 Converged root to diff. 0.000028 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.049410824935478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4393 % Double Excitation Contribution : 2.5607 % ||T1||/||T2|| : 6.1687 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 | | -0.694584 | | 7 2 | 1 1 | 10 | | 0.694584 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008928 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008928 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011340 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006454 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011340 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006454 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013574 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012909 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.028000 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013031 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009066 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.010157 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009976 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.010157 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009976 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023960 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.017641 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007283 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009066 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014417 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014917 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012909 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023960 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.017641 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007283 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009066 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.028000 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013031 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009066 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014417 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013574 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014917 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006784 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006784 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024072 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008288 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024072 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008288 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.008851 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007348 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007375 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014931 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008339 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008339 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010491 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010491 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006830 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007213 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008707 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025247 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006830 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007213 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008707 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008628 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007161 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025247 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024072 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008288 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024072 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008288 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008339 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.008851 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007348 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007375 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014931 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008339 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006830 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006830 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007213 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010491 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007213 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010491 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025247 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025247 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008707 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008707 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008628 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007161 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012909 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.012089 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009611 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009066 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010244 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | -0.006589 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017645 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008296 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.008049 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012452 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014417 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007327 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018988 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.014221 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009066 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.008989 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.012089 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009611 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012909 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009066 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.008049 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.014221 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009066 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008296 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007327 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018988 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017645 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012452 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014417 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010244 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | 0.006589 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.008989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.006401 ******************************************************************************* -------------------------- 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= 0.730855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0826259039 2.2483652160 2 0.1124965059 3.0611856448 3 0.6086143231 16.5612381826 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.115258645410606 @@ 8 2 -109.085388043367942 @@ 8 3 -108.589270226145970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3725 % Double Excitation Contribution (+/-): 0.1071 % / 0.5204 % ||T1||/||T2|| : 12.5839 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 | | 0.700413 | | 7 2 | 1 1 | 10 | | 0.700413 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004803 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004803 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006367 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003495 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006367 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003495 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007304 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004206 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003513 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006159 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005374 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006159 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005374 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012246 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005743 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003753 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007035 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012246 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003800 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005743 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004206 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003513 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007304 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003753 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003698 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003698 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012473 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004243 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003884 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005670 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004339 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003439 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003740 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004017 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003583 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007529 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003907 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003801 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003621 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003220 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006012 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005110 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.007015 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015138 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003850 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003685 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003368 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003490 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004174 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003695 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003501 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005620 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.003504 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003305 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004060 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004353 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004389 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003421 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012716 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003884 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005670 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012473 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004243 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003907 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004339 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003439 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003740 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004017 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003583 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007529 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003801 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003621 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003305 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003220 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006012 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003685 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003368 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003490 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003695 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005110 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004060 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004174 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005620 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.003504 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012716 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004353 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.007015 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015138 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003850 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003501 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004389 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003421 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005835 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006621 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004886 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004388 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005339 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003459 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005462 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004275 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005395 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.006390 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003252 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007359 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003773 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009245 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003203 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004585 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003239 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007035 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003800 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005835 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006621 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004886 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005395 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004275 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003773 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009245 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005462 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.006390 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003252 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007359 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.003203 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004388 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005339 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003459 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004585 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.003169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8934 % Double Excitation Contribution (+/-): 0.1234 % / 0.9832 % ||T1||/||T2|| : 9.4536 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 | | 0.700043 | | 7 2 | 1 1 | 10 | | -0.700043 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.023623 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.036595 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.023623 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.036595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7705 % Double Excitation Contribution (+/-): 0.6921 % / 97.5374 % ||T1||/||T2|| : 0.1343 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 | | 0.038110 | | 8 1 | 1 3 | 7 | | -0.120320 | | 8 1 | 3 3 | 9 | | -0.028106 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.683207 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.683206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.026612 Printed all double excitations greater than 0.198222 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= 0.608614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090158 2.453321 2 0.120317 3.273990 3 0.615636 16.752313 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= 0.615636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089789 2.443285 2 0.119928 3.263418 3 0.615256 16.741970 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= 0.615256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089809 2.443825 2 0.119949 3.263978 3 0.615276 16.742519 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.582608277844230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3672 % Double Excitation Contribution (+/-): 0.1046 % / 0.5281 % ||T1||/||T2|| : 12.5314 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 | | 0.700205 | | 7 2 | 1 1 | 10 | | 0.700205 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004866 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004866 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006427 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003532 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006427 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003532 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007334 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004914 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003950 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006364 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005492 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006364 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005492 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012862 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006126 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003810 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006706 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012862 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003686 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006126 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004914 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003950 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007334 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003810 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003729 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003729 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012474 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004247 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003885 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005676 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004346 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003444 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003706 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004026 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003584 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007548 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003918 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003834 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003625 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003339 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006108 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005168 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006475 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015142 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003858 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003700 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003384 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003499 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004179 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003687 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003307 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005622 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.003506 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003310 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004062 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004356 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004401 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003435 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012713 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003885 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005676 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012474 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004247 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003918 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004346 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003444 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003706 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004026 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003584 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007548 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003834 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003625 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003310 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003339 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006108 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003700 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003384 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003499 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003687 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005168 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004062 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004179 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005622 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.003506 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012713 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004356 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006475 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015142 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003858 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003307 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004401 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003435 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005841 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006629 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003395 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004867 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004368 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005322 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003451 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005469 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004271 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004648 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005945 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007363 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003770 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009242 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003189 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004595 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003241 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006706 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003395 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003686 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005841 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006629 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004867 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004648 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004271 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003770 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009242 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005469 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005945 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007363 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.003189 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004368 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005322 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003451 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004595 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8921 % Double Excitation Contribution (+/-): 0.1211 % / 0.9868 % ||T1||/||T2|| : 9.4479 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 | | 0.699864 | | 7 2 | 1 1 | 10 | | -0.699864 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.023283 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.036260 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.023283 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.036260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8226 % Double Excitation Contribution (+/-): 0.6907 % / 97.4867 % ||T1||/||T2|| : 0.1362 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 | | 0.039080 | | 8 1 | 1 3 | 7 | | -0.121954 | | 8 1 | 3 3 | 9 | | -0.028259 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682722 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.027000 Printed all double excitations greater than 0.198169 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= 0.119949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107448 2.923807 2 0.138880 3.779123 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= 0.138880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106997 2.911545 2 0.138380 3.765517 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= 0.138380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107009 2.911867 2 0.138393 3.765863 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.059491608973175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3538 % Double Excitation Contribution (+/-): 0.0991 % / 0.5470 % ||T1||/||T2|| : 12.4001 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 | | 0.699648 | | 7 2 | 1 1 | 10 | | 0.699648 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005052 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005052 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006583 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003634 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006583 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003634 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007356 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006483 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004913 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006861 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005774 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006861 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005774 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014169 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006950 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003274 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003929 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005880 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014169 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003412 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006950 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003274 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006483 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004913 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007356 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003929 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003821 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003821 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012434 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004250 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003865 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005679 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004356 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003443 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003608 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004037 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003571 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007582 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003930 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003888 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003607 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003636 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006332 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005280 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005123 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015041 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003851 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003744 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003428 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003520 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004184 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003659 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005610 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.003507 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003318 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004059 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004360 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004420 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003462 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012657 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003865 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005679 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012434 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004250 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003930 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004356 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003443 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003608 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004037 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003571 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007582 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003888 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003607 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003318 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003636 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006332 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003744 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003428 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003520 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003659 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005280 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004059 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004184 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005610 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.003507 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012657 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004360 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005123 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015041 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003851 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004420 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003462 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005840 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006626 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005141 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003833 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004832 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004299 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005254 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003424 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005431 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004234 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004832 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007348 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003755 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009152 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004029 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004615 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003224 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005880 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005141 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003412 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003833 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005840 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006626 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004832 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004029 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004234 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003755 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009152 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005431 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004832 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007348 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004299 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005254 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003424 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004615 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8948 % Double Excitation Contribution (+/-): 0.1157 % / 0.9895 % ||T1||/||T2|| : 9.4593 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 | | 0.699400 | | 7 2 | 1 1 | 10 | | -0.699400 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.022196 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.035116 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.022196 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.035116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021026 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107753 2.932119 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107736 2.931659 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.090148064432768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3532 % Double Excitation Contribution (+/-): 0.0990 % / 0.5478 % ||T1||/||T2|| : 12.3942 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 | | 0.699623 | | 7 2 | 1 1 | 10 | | 0.699623 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005060 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005060 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006591 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003640 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006591 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003640 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007353 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006544 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004956 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006882 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005790 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006882 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005790 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014216 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006986 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003290 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003931 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005850 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014216 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003403 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006986 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003290 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006544 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004956 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007353 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003931 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003827 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003827 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012432 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004249 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003863 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005680 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004357 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003442 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003606 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004038 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003569 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007583 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003931 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003888 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003604 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003652 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006343 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005282 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005071 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015030 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003848 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003747 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003432 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003521 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004184 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003658 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005610 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.003508 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003319 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004059 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004359 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004422 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003462 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012655 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003863 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005680 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012432 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004249 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003931 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004357 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003442 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003606 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004038 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003569 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007583 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003888 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003604 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003319 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003652 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006343 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003747 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003432 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003521 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003658 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005282 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004059 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004184 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005610 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.003508 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012655 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004359 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005071 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015030 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003848 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004422 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003462 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005839 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006625 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005209 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003873 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004831 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004295 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005250 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003422 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005425 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004231 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004792 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007347 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003755 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009142 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004071 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004616 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003221 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005850 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005209 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003403 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003873 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005839 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006625 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004831 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004071 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004231 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003755 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009142 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005425 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004792 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007347 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004295 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005250 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003422 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004616 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003217 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6323949182 Total MP2 energy: -109.2457894533 Total CC2 energy: -109.2910943748 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6259767 | 17.03369 | 137386.009 | 84.37 | | ^1Ag | 2 | 0.6282796 | 17.09636 | 137891.431 | 91.71 | | ^1Ag | 3 | 0.7149334 | 19.45433 | 156909.749 | 64.24 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5720098 | 15.56518 | 125541.638 | 95.61 | | ^3Ag | 2 | 0.6121415 | 16.65722 | 134349.518 | 97.02 | | ^3Ag | 3 | 0.7173504 | 19.52010 | 157440.223 | 92.63 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4548208 | 12.37630 | 99821.617 | 79.34 | | ^1B3u | 2 | 0.6605466 | 17.97439 | 144973.222 | 94.92 | | ^1B3u | 3 | 0.7405735 | 20.15203 | 162537.085 | 88.76 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3923130 | 10.67538 | 86102.744 | 95.45 | | ^3B3u | 2 | 0.6380776 | 17.36298 | 140041.851 | 98.45 | | ^3B3u | 3 | 0.7254974 | 19.74179 | 159228.279 | 94.59 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4548210 | 12.37631 | 99821.672 | 79.34 | | ^1B2u | 2 | 0.6605465 | 17.97438 | 144973.197 | 94.92 | | ^1B2u | 3 | 0.7405727 | 20.15201 | 162536.916 | 88.76 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3923137 | 10.67540 | 86102.911 | 95.45 | | ^3B2u | 2 | 0.6380773 | 17.36297 | 140041.783 | 98.45 | | ^3B2u | 3 | 0.7254946 | 19.74171 | 159227.663 | 94.59 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7260281 | 19.75623 | 159344.751 | 65.10 | | ^1B1g | 2 | 0.7345551 | 19.98826 | 161216.217 | 66.64 | | ^1B1g | 3 | 0.9031233 | 24.57523 | 198212.647 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7283408 | 19.81916 | 159852.331 | 90.31 | | ^3B1g | 2 | 0.7336048 | 19.96240 | 161007.635 | 88.15 | | ^3B1g | 3 | 0.9035536 | 24.58694 | 198307.095 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2739978 | 7.45586 | 60135.563 | 96.91 | | ^1B1u | 2 | 0.3554445 | 9.67214 | 78011.052 | 95.95 | | ^1B1u | 3 | 0.5233707 | 14.24164 | 114866.582 | 93.31 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1539964 | 4.19045 | 33798.300 | 99.31 | | ^3B1u | 2 | 0.2014698 | 5.48227 | 44217.500 | 99.27 | | ^3B1u | 3 | 0.3692074 | 10.04664 | 81031.647 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2373541 | 6.45873 | 52093.209 | 93.74 | | ^1B2g | 2 | 0.4488002 | 12.21248 | 98500.261 | 97.20 | | ^1B2g | 3 | 0.6924729 | 18.84315 | 151980.226 | 81.14 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2021591 | 5.50103 | 44368.783 | 98.27 | | ^3B2g | 2 | 0.4032379 | 10.97266 | 88500.485 | 99.22 | | ^3B2g | 3 | 0.6768520 | 18.41808 | 148551.842 | 96.28 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2373541 | 6.45873 | 52093.209 | 93.74 | | ^1B3g | 2 | 0.4488002 | 12.21248 | 98500.261 | 97.20 | | ^1B3g | 3 | 0.6924729 | 18.84315 | 151980.226 | 81.14 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2021591 | 5.50103 | 44368.783 | 98.27 | | ^3B3g | 2 | 0.4032379 | 10.97266 | 88500.485 | 99.22 | | ^3B3g | 3 | 0.6768520 | 18.41808 | 148551.842 | 96.28 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2441394 | 6.64337 | 53582.398 | 97.45 | | ^1Au | 2 | 0.2739980 | 7.45586 | 60135.600 | 96.91 | | ^1Au | 3 | 0.8766030 | 23.85358 | 192392.120 | 91.12 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2014686 | 5.48224 | 44217.242 | 99.27 | | ^3Au | 2 | 0.2406739 | 6.54907 | 52821.819 | 99.04 | | ^3Au | 3 | 0.8722694 | 23.73566 | 191441.008 | 97.64 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6651176550 2 ^1Ag -108.6628147825 3 ^1Ag -108.5761609453 1 ^3Ag -108.7190845778 2 ^3Ag -108.6789529233 3 ^3Ag -108.5737439297 1 ^1B3u -108.8362736186 2 ^1B3u -108.6305477683 3 ^1B3u -108.5505209174 1 ^3B3u -108.8987814023 2 ^3B3u -108.6530167474 3 ^3B3u -108.5655969463 1 ^1B2u -108.8362733682 2 ^1B2u -108.6305478805 3 ^1B2u -108.5505216860 1 ^3B2u -108.8987806414 2 ^3B2u -108.6530170566 3 ^3B2u -108.5655997521 1 ^1B1g -108.5650662618 2 ^1B1g -108.5565392348 3 ^1B1g -108.3879710965 1 ^3B1g -108.5627535555 2 ^3B1g -108.5574896056 3 ^3B1g -108.3875407600 1 ^1B1u -109.0170965860 2 ^1B1u -108.9356498650 3 ^1B1u -108.7677237112 1 ^3B1u -109.1370979880 2 ^3B1u -109.0896246204 3 ^3B1u -108.9218870217 1 ^1B2g -109.0537402484 2 ^1B2g -108.8422941589 3 ^1B2g -108.5986215066 1 ^3B2g -109.0889353211 2 ^3B2g -108.8878564910 3 ^3B2g -108.6142423730 1 ^1B3g -109.0537402484 2 ^1B3g -108.8422941589 3 ^1B3g -108.5986215066 1 ^3B3g -109.0889353211 2 ^3B3g -108.8878564910 3 ^3B3g -108.6142423730 1 ^1Au -109.0469550014 2 ^1Au -109.0170964190 3 ^1Au -108.4144913666 1 ^3Au -109.0896257961 2 ^3Au -109.0504204546 3 ^3Au -108.4188249511 Total SCF energy: -108.6323949182 Total RSTAR energy: -109.2910943748 Total CCSD energy: -109.1444422343 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2858346 | 7.77795 | 62733.440 | 0.96 | | ^1Ag | 2 | 0.3477214 | 9.46198 | 76316.032 | 0.03 | | ^1Ag | 3 | 0.4218737 | 11.47977 | 92590.565 | 6.60 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4760012 | 12.95265 | 104470.187 | 8.77 | | ^3Ag | 2 | 0.5149616 | 14.01282 | 113021.002 | 26.89 | | ^3Ag | 3 | 0.5809988 | 15.80978 | 127514.497 | 93.35 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3739185 | 10.17484 | 82065.619 | 27.50 | | ^1B3u | 2 | 0.4322235 | 11.76140 | 94862.087 | 0.05 | | ^1B3u | 3 | 0.4767406 | 12.97277 | 104632.476 | 21.87 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3541672 | 9.63738 | 77730.705 | 3.07 | | ^3B3u | 2 | 0.3683426 | 10.02311 | 80841.845 | 86.47 | | ^3B3u | 3 | 0.4243715 | 11.54774 | 93138.771 | 50.09 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3739185 | 10.17484 | 82065.625 | 27.50 | | ^1B2u | 2 | 0.4322235 | 11.76140 | 94862.091 | 0.05 | | ^1B2u | 3 | 0.4767407 | 12.97277 | 104632.486 | 21.87 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3541672 | 9.63738 | 77730.706 | 3.07 | | ^3B2u | 2 | 0.3683426 | 10.02311 | 80841.845 | 86.47 | | ^3B2u | 3 | 0.4243715 | 11.54774 | 93138.771 | 50.09 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3477213 | 9.46198 | 76315.994 | 0.02 | | ^1B1g | 2 | 0.4218747 | 11.47979 | 92590.796 | 3.68 | | ^1B1g | 3 | 0.4259275 | 11.59008 | 93480.272 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2844024 | 7.73898 | 62419.113 | 0.21 | | ^3B1g | 2 | 0.3444787 | 9.37374 | 75604.339 | 0.75 | | ^3B1g | 3 | 0.4438927 | 12.07894 | 97423.197 | 8.52 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1925773 | 5.24030 | 42265.836 | 95.16 | | ^1B1u | 2 | 0.3084644 | 8.39374 | 67700.109 | 95.43 | | ^1B1u | 3 | 0.5791934 | 15.76066 | 127118.267 | 92.87 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0443455 | 1.20670 | 9732.721 | 99.43 | | ^3B1u | 2 | 0.1142707 | 3.10946 | 25079.509 | 99.32 | | ^3B1u | 3 | 0.3185345 | 8.66776 | 69910.241 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1924779 | 5.23759 | 42244.011 | 94.58 | | ^1B2g | 2 | 0.3699808 | 10.06769 | 81201.392 | 95.96 | | ^1B2g | 3 | 0.5958113 | 16.21285 | 130765.466 | 54.22 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1482077 | 4.03294 | 32527.837 | 98.81 | | ^3B2g | 2 | 0.3214506 | 8.74712 | 70550.247 | 99.08 | | ^3B2g | 3 | 0.6052772 | 16.47043 | 132842.991 | 84.48 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1924779 | 5.23759 | 42244.011 | 94.58 | | ^1B3g | 2 | 0.3699808 | 10.06769 | 81201.392 | 95.96 | | ^1B3g | 3 | 0.5958113 | 16.21285 | 130765.466 | 54.22 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1482077 | 4.03294 | 32527.837 | 98.81 | | ^3B3g | 2 | 0.3214506 | 8.74712 | 70550.247 | 99.08 | | ^3B3g | 3 | 0.6052772 | 16.47043 | 132842.991 | 84.48 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1694503 | 4.61098 | 37190.046 | 96.70 | | ^1Au | 2 | 0.1925774 | 5.24030 | 42265.846 | 95.16 | | ^1Au | 3 | 0.8150531 | 22.17872 | 178883.472 | 79.17 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1142705 | 3.10946 | 25079.465 | 99.32 | | ^3Au | 2 | 0.1537437 | 4.18358 | 33742.832 | 98.89 | | ^3Au | 3 | 0.7308548 | 19.88757 | 160404.094 | 3.49 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8586076495 2 ^1Ag -108.7967208049 3 ^1Ag -108.7225685728 1 ^3Ag -108.6684410336 2 ^3Ag -108.6294806525 3 ^3Ag -108.5634434294 1 ^1B3u -108.7705237574 2 ^1B3u -108.7122187594 3 ^1B3u -108.6677015918 1 ^3B3u -108.7902750775 2 ^3B3u -108.7760996808 3 ^3B3u -108.7200707636 1 ^1B2u -108.7705237327 2 ^1B2u -108.7122187388 3 ^1B2u -108.6677015448 1 ^3B2u -108.7902750762 2 ^3B2u -108.7760996818 3 ^3B2u -108.7200707633 1 ^1B1g -108.7967209789 2 ^1B1g -108.7225675226 3 ^1B1g -108.7185147727 1 ^3B1g -108.8600398269 2 ^3B1g -108.7999635153 3 ^3B1g -108.7005494844 1 ^1B1u -108.9518649119 2 ^1B1u -108.8359778404 3 ^1B1u -108.5652487859 1 ^3B1u -109.1000966931 2 ^3B1u -109.0301715826 3 ^3B1u -108.8259077351 1 ^1B2g -108.9519643563 2 ^1B2g -108.7744614675 3 ^1B2g -108.5486309245 1 ^3B2g -108.9962345023 2 ^3B2g -108.8229916516 3 ^3B2g -108.5391650245 1 ^1B3g -108.9519643563 2 ^1B3g -108.7744614675 3 ^1B3g -108.5486309245 1 ^3B3g -108.9962345023 2 ^3B3g -108.8229916516 3 ^3B3g -108.5391650245 1 ^1Au -108.9749919144 2 ^1Au -108.9518648679 3 ^1Au -108.3293891572 1 ^3Au -109.0301717828 2 ^3Au -108.9906985760 3 ^3Au -108.4135874009 Total SCF energy: -108.6323949182 Total RSTAR energy: -109.1444422343 Total CC3 energy: -109.1978845493 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2196649 | 5.97739 | 48210.871 | 0.71 | | ^1Ag | 2 | 0.2894955 | 7.87757 | 63536.923 | 0.02 | | ^1Ag | 3 | 0.3467978 | 9.43685 | 76113.321 | 0.69 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3895132 | 10.59919 | 85488.263 | 3.43 | | ^3Ag | 2 | 0.4253674 | 11.57484 | 93357.348 | 8.28 | | ^3Ag | 3 | 0.5626208 | 15.30969 | 123480.991 | 85.41 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2958940 | 8.05169 | 64941.236 | 10.51 | | ^1B3u | 2 | 0.3487551 | 9.49011 | 76542.901 | 0.04 | | ^1B3u | 3 | 0.3932359 | 10.70049 | 86305.312 | 2.17 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2674368 | 7.27732 | 58695.587 | 2.35 | | ^3B3u | 2 | 0.3036672 | 8.26320 | 66647.242 | 27.71 | | ^3B3u | 3 | 0.3242440 | 8.82313 | 71163.322 | 0.21 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2958940 | 8.05169 | 64941.236 | 10.51 | | ^1B2u | 2 | 0.3487551 | 9.49011 | 76542.901 | 0.04 | | ^1B2u | 3 | 0.3932359 | 10.70049 | 86305.312 | 2.17 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2674368 | 7.27732 | 58695.585 | 2.35 | | ^3B2u | 2 | 0.3036598 | 8.26300 | 66645.613 | 27.71 | | ^3B2u | 3 | 0.3242479 | 8.82323 | 71164.180 | 0.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2894954 | 7.87757 | 63536.899 | 0.02 | | ^1B1g | 2 | 0.3467956 | 9.43679 | 76112.839 | 0.36 | | ^1B1g | 3 | 0.3575175 | 9.72855 | 78466.020 | 1.35 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2223326 | 6.04998 | 48796.361 | 0.20 | | ^3B1g | 2 | 0.2740104 | 7.45620 | 60138.322 | 0.57 | | ^3B1g | 3 | 0.3717939 | 10.11703 | 81599.327 | 2.88 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1685728 | 4.58710 | 36997.449 | 95.99 | | ^1B1u | 2 | 0.2337950 | 6.36188 | 51312.062 | 96.37 | | ^1B1u | 3 | 0.4755653 | 12.94079 | 104374.513 | 92.04 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0522056 | 1.42059 | 11457.800 | 99.37 | | ^3B1u | 2 | 0.1077379 | 2.93170 | 23645.739 | 99.35 | | ^3B1u | 3 | 0.3103507 | 8.44507 | 68114.104 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1803060 | 4.90638 | 39572.587 | 94.42 | | ^1B2g | 2 | 0.3478603 | 9.46576 | 76346.520 | 95.71 | | ^1B2g | 3 | 0.5290790 | 14.39697 | 116119.428 | 35.69 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1405768 | 3.82529 | 30853.040 | 98.76 | | ^3B2g | 2 | 0.3069347 | 8.35212 | 67364.377 | 99.02 | | ^3B2g | 3 | 0.5281579 | 14.37191 | 115917.258 | 19.53 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1803060 | 4.90638 | 39572.587 | 94.42 | | ^1B3g | 2 | 0.3478603 | 9.46576 | 76346.520 | 95.71 | | ^1B3g | 3 | 0.5290790 | 14.39697 | 116119.428 | 35.69 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1405768 | 3.82529 | 30853.040 | 98.76 | | ^3B3g | 2 | 0.3069347 | 8.35212 | 67364.377 | 99.02 | | ^3B3g | 3 | 0.5281579 | 14.37191 | 115917.258 | 19.53 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1484737 | 4.04018 | 32586.216 | 97.44 | | ^1Au | 2 | 0.1685743 | 4.58714 | 36997.786 | 96.00 | | ^1Au | 3 | 0.7480475 | 20.35541 | 164177.445 | 0.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1077365 | 2.93166 | 23645.425 | 99.35 | | ^3Au | 2 | 0.1383929 | 3.76586 | 30373.739 | 98.89 | | ^3Au | 3 | 0.6152763 | 16.74252 | 135037.532 | 1.82 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9782196565 2 ^1Ag -108.9083890251 3 ^1Ag -108.8510867401 1 ^3Ag -108.8083713607 2 ^3Ag -108.7725171701 3 ^3Ag -108.6352637523 1 ^1B3u -108.9019905037 2 ^1B3u -108.8491294265 3 ^1B3u -108.8046486081 1 ^3B3u -108.9304477768 2 ^3B3u -108.8942173665 3 ^3B3u -108.8736405958 1 ^1B2u -108.9019905037 2 ^1B2u -108.8491294265 3 ^1B2u -108.8046486081 1 ^3B2u -108.9304477829 2 ^3B2u -108.8942247893 3 ^3B2u -108.8736366824 1 ^1B1g -108.9083891328 2 ^1B1g -108.8510889349 3 ^1B1g -108.8403670509 1 ^3B1g -108.9755519667 2 ^3B1g -108.9238741890 3 ^3B1g -108.8260906578 1 ^1B1u -109.0293117667 2 ^1B1u -108.9640895918 3 ^1B1u -108.7223192719 1 ^3B1u -109.1456789723 2 ^3B1u -109.0901466362 3 ^3B1u -108.8875338512 1 ^1B2g -109.0175785740 2 ^1B2g -108.8500242049 3 ^1B2g -108.6688054996 1 ^3B2g -109.0573077554 2 ^3B2g -108.8909498587 3 ^3B2g -108.6697266572 1 ^1B3g -109.0175785740 2 ^1B3g -108.8500242049 3 ^1B3g -108.6688054996 1 ^3B3g -109.0573077554 2 ^3B3g -108.8909498587 3 ^3B3g -108.6697266572 1 ^1Au -109.0494108249 2 ^1Au -109.0293102317 3 ^1Au -108.4498370630 1 ^3Au -109.0901480644 2 ^3Au -109.0594916090 3 ^3Au -108.5826082778 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12598.284 3254.232 Date and time (Linux) : Wed Oct 9 09:30:38 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 29 minutes 59 seconds Total wall time used in DALTON: 54 minutes 14 seconds Date and time (Linux) : Wed Oct 9 09:30:38 2019 Host name : nazare078.cluster