************************************************************************ *************** 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 08:29:35 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.50000000 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5000000000 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: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.02 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 08:29:35 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 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.506082324 1.44D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013930 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.603854998 1.81D-01 -9.78D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012261 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.606845231 5.50D-02 -2.99D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013053 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.607169717 1.05D-02 -3.24D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012555 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.607181466 2.00D-03 -1.17D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012622 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.607181943 2.66D-04 -4.77D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012604 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.607181951 2.62D-05 -7.81D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012605 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.607181951 1.75D-06 -7.48D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012604 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.607181951 2.05D-07 -2.84D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.607181951329 2.05D-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 -15.79681396 -1.19743025 -0.55554417 0.84361365 1.00996885 1.91419948 2.03767705 3.67178699 2 B3u -0.46401306 0.91295753 1.72262526 3 B2u -0.46401306 0.91295753 1.72262526 4 B1g 1.91419948 5 B1u -15.79618781 -0.90480135 0.23693552 0.85349455 1.29087197 2.07126619 3.01361492 4.04185965 6 B2g -0.00973828 0.99797070 2.45084444 7 B3g -0.00973828 0.99797070 2.45084444 8 Au 2.07126619 E(LUMO) : -0.00973828 au (symmetry 6) - E(HOMO) : -0.46401306 au (symmetry 2) ------------------------------------------ gap : 0.45427479 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.607181951329 @ Nuclear repulsion: 16.333333333333 @ Electronic energy: -124.940515284662 @ Final gradient norm: 0.000000204612 Date and time (Linux) : Wed Oct 9 08:29:35 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 0.7070 0.0030 0.0017 -0.3948 0.1222 0.0000 0.1261 2 N :s 0.0001 0.6769 0.2024 -1.6985 0.4543 0.0000 0.6503 3 N :s 0.0015 -0.0840 0.0916 2.2054 -0.4339 -0.0000 -0.5257 4 N :pz -0.0014 -0.1431 0.6607 -0.2717 -0.9352 -0.0000 -0.5144 5 N :pz 0.0010 0.0266 -0.0331 0.3487 1.1522 0.0000 0.4832 6 N :dxx -0.0005 -0.0036 0.0026 -0.1026 -0.0097 -0.3492 0.1789 7 N :dyy -0.0005 -0.0036 0.0026 -0.1026 -0.0097 0.3492 0.1789 8 N :dzz -0.0005 0.0133 -0.0223 -0.1468 0.1524 0.0000 -0.3520 Orbital 8 1 N :s 0.1905 2 N :s 2.0856 3 N :s -0.2379 4 N :pz 0.0290 5 N :pz -0.0620 6 N :dxx -0.5715 7 N :dyy -0.5715 8 N :dzz -0.4565 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6039 -1.0632 0.0395 2 N :px 0.0541 1.1221 0.0550 3 N :dxz -0.0292 0.0169 0.6599 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6039 -1.0632 0.0395 2 N :py 0.0541 1.1221 0.0550 3 N :dyz -0.0292 0.0169 0.6599 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6983 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0111 -0.0013 -0.1123 0.5795 -0.0000 0.2889 2 N :s -0.0001 0.7547 -0.3539 -0.5422 2.2442 0.0000 0.8351 3 N :s 0.0000 -0.0113 -0.4115 0.2213 -4.2651 0.0000 -2.4801 4 N :pz -0.0011 0.1762 0.6781 -0.9399 -0.3522 0.0000 0.1218 5 N :pz 0.0015 -0.0275 0.4847 1.5156 1.6890 -0.0000 1.2170 6 N :dxx -0.0004 -0.0003 -0.0045 -0.0281 0.1081 -0.3581 0.3571 7 N :dyy -0.0004 -0.0003 -0.0045 -0.0281 0.1081 0.3581 0.3571 8 N :dzz -0.0003 -0.0054 0.0126 -0.0819 0.1321 -0.0000 -0.5050 Orbital 8 1 N :s 0.1243 2 N :s 1.8953 3 N :s 0.7075 4 N :pz 0.1437 5 N :pz -0.4606 6 N :dxx -0.5746 7 N :dyy -0.5746 8 N :dzz -0.6463 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6638 -1.0436 0.0951 2 N :px 0.1483 1.4213 -0.2965 3 N :dxz 0.0096 0.0279 0.7886 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6638 -1.0436 0.0951 2 N :py 0.1483 1.4213 -0.2965 3 N :dyz 0.0096 0.0279 0.7886 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7162 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 08:29:35 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 : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -109.1450602347000540 Iter. 1: Coupled cluster CC2 energy : -109.1427639413450095 Iter. 2: Coupled cluster CC2 energy : -109.1739092235367821 Iter. 3: Coupled cluster CC2 energy : -109.1828332303078781 Iter. 4: Coupled cluster CC2 energy : -109.1831310237086825 Iter. 5: Coupled cluster CC2 energy : -109.1832330756810165 Iter. 6: Coupled cluster CC2 energy : -109.1832250396804511 Iter. 7: Coupled cluster CC2 energy : -109.1832262671719320 Iter. 8: Coupled cluster CC2 energy : -109.1832271747976364 Iter. 9: Coupled cluster CC2 energy : -109.1832269595031875 Iter. 10: Coupled cluster CC2 energy : -109.1832270121332442 Iter. 11: Coupled cluster CC2 energy : -109.1832269881906115 Iter. 12: Coupled cluster CC2 energy : -109.1832269868063605 CC2 energy converged to within 0.10D-07 is -109.183226986806 Final 2-norm of the CC vector function: 2.81087652D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6071819513 Total MP2 energy: -109.1450602347 Total CC2 energy: -109.1832269868 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** 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 0.6457005522 17.5704058115 2 0.7968235526 21.6826718372 3 0.8326301096 22.6570178179 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.537526434570438 @@ 1 2 -108.386403434212781 @@ 1 3 -108.350596877176983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6183 % Double Excitation Contribution : 15.3817 % ||T1||/||T2|| : 2.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.911669 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 968 | -0.080354 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.115864 | | 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.116209 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.190701 | | 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.116210 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.190713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.183976 Printed all double excitations greater than 0.078439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5044 % Double Excitation Contribution : 66.4956 % ||T1||/||T2|| : 0.7098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.386466 | | 3 3 | 1 1 | 18 | | 0.386454 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.354844 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.612379 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.354835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.115766 Printed all double excitations greater than 0.163090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4558 % Double Excitation Contribution : 64.5442 % ||T1||/||T2|| : 0.7412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.417435 | | 3 3 | 1 1 | 18 | | -0.417420 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.550084 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.550065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.119089 Printed all double excitations greater than 0.160679 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** 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 0.5881342544 16.0039471632 2 0.8372820469 22.7836034717 3 0.8409750810 22.8840960388 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.595092732418635 @@ 1 2 -108.345944939856707 @@ 1 3 -108.342251905855562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5197 % Double Excitation Contribution (+/-): 1.4720 % / 3.0083 % ||T1||/||T2|| : 4.6174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.967746 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | 0.058594 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.068090 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.086603 | | 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | 0.058594 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.068090 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.086603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.5924 % Double Excitation Contribution (+/-): 36.4219 % / 0.9857 % ||T1||/||T2|| : 1.2935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.539731 | | 3 3 | 1 1 | 18 | | -0.539731 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.594940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.158231 Printed all double excitations greater than 0.122323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4549 % Double Excitation Contribution (+/-): 0.6358 % / 44.9094 % ||T1||/||T2|| : 1.0934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.517760 | | 3 3 | 1 1 | 18 | | 0.517760 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.658274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.147587 Printed all double excitations greater than 0.134974 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.961 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4698036519 12.7840076738 2 0.9238272153 25.1386173003 3 0.9988284497 27.1795047046 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.713423334953063 @@ 2 2 -108.259399771463450 @@ 2 3 -108.184398537108322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5306 % Double Excitation Contribution : 20.4694 % ||T1||/||T2|| : 1.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.880704 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.162130 | | 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.121227 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.258041 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212581 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.126255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.178360 Printed all double excitations greater than 0.090486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.4052 % Double Excitation Contribution : 32.5948 % ||T1||/||T2|| : 1.4380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.757900 | | 6 5 | 1 2 | 16 | | 0.307703 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.366374 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.341433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.164201 Printed all double excitations greater than 0.114184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2944 % Double Excitation Contribution : 95.7056 % ||T1||/||T2|| : 0.2118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.201274 | | 1 2 | 2 1 | 8 | | 0.047187 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.394451 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.317561 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.826406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.041446 Printed all double excitations greater than 0.195658 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** 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 0.3985756482 10.8457950991 2 0.8918543664 24.2685918246 3 0.9927513792 27.0141392039 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.784651338634930 @@ 2 2 -108.291372620364086 @@ 2 3 -108.190475607623654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5892 % Double Excitation Contribution (+/-): 1.1114 % / 3.2994 % ||T1||/||T2|| : 4.6553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.971119 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.061531 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.075932 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.074818 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.095825 | | 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.059639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195539 Printed all double excitations greater than 0.042004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9479 % Double Excitation Contribution (+/-): 4.8803 % / 14.1718 % ||T1||/||T2|| : 2.0613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.850237 | | 6 5 | 1 2 | 16 | | -0.242679 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.284165 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.206727 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.204413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.179942 Printed all double excitations greater than 0.087298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3490 % Double Excitation Contribution (+/-): 1.0651 % / 11.5859 % ||T1||/||T2|| : 2.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.927162 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.188921 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.085162 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.232277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.186921 Printed all double excitations greater than 0.071136 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.961 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 0.4698038036 12.7840118031 2 0.9238272675 25.1386187205 3 0.9988283607 27.1795022828 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.713423183206743 @@ 3 2 -108.259399719272963 @@ 3 3 -108.184398626107011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5306 % Double Excitation Contribution : 20.4694 % ||T1||/||T2|| : 1.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.880704 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.121225 | | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.162132 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212581 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.258041 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.126256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.178360 Printed all double excitations greater than 0.090486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.4054 % Double Excitation Contribution : 32.5946 % ||T1||/||T2|| : 1.4381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.757900 | | 7 5 | 1 2 | 16 | | -0.307703 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.341432 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.366373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.164202 Printed all double excitations greater than 0.114183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2981 % Double Excitation Contribution : 95.7019 % ||T1||/||T2|| : 0.2119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.201367 | | 1 3 | 2 1 | 9 | | -0.047171 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.317492 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.394234 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.826495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.041464 Printed all double excitations greater than 0.195655 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** 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 0.3985762575 10.8458116804 2 0.8918546558 24.2685996981 3 0.9927508807 27.0141256400 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.784650729282802 @@ 3 2 -108.291372331018479 @@ 3 3 -108.190476106089122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5892 % Double Excitation Contribution (+/-): 1.1113 % / 3.2994 % ||T1||/||T2|| : 4.6553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.971119 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.061529 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.095825 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.075932 | | 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.059640 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.074818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.042004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9481 % Double Excitation Contribution (+/-): 4.8784 % / 14.1736 % ||T1||/||T2|| : 2.0613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.850235 | | 7 5 | 1 2 | 16 | | -0.242685 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.204455 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.284162 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.206679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.179942 Printed all double excitations greater than 0.087297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3493 % Double Excitation Contribution (+/-): 1.0585 % / 11.5921 % ||T1||/||T2|| : 2.6277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.927164 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.085694 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.188939 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | 0.232253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.186922 Printed all double excitations greater than 0.071136 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** 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 0.8326296619 22.6570056354 2 0.8398587312 22.8537186159 3 0.9085493005 24.7228840890 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.350597324875025 @@ 4 2 -108.343368255640200 @@ 4 3 -108.274677686326740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0416 % Double Excitation Contribution : 77.9584 % ||T1||/||T2|| : 0.5317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.329127 | | 3 2 | 1 1 | 4 | | 0.329121 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.463528 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.403879 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.463536 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.403886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.093897 Printed all double excitations greater than 0.176588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1942 % Double Excitation Contribution : 78.8058 % ||T1||/||T2|| : 0.5186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.322740 | | 3 2 | 1 1 | 4 | | -0.322721 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.437736 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.437737 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.437765 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.437763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.092074 Printed all double excitations greater than 0.177545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.467692 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.530962 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.467036 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.530303 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** 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 0.8388568712 22.8264566200 2 0.8409752119 22.8840996027 3 0.9085483539 24.7228583304 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.344370115584979 @@ 4 2 -108.342251774881433 @@ 4 3 -108.274678632940251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.6930 % Double Excitation Contribution (+/-): 0.6112 % / 47.6958 % ||T1||/||T2|| : 1.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.504021 | | 3 2 | 1 1 | 4 | | -0.504123 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.386581 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.287086 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.386514 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.287029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.143796 Printed all double excitations greater than 0.139006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4548 % Double Excitation Contribution (+/-): 0.6358 % / 44.9094 % ||T1||/||T2|| : 1.0934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.517777 | | 3 2 | 1 1 | 4 | | 0.517742 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.355383 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.302867 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.355411 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.302888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.147587 Printed all double excitations greater than 0.134974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 0.0000 % / 99.9996 % ||T1||/||T2|| : 0.0019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.000661 | | 2 3 | 2 1 | 7 | | -0.001174 | | 3 2 | 1 1 | 4 | | 0.000662 | | 3 2 | 2 1 | 5 | | 0.001175 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.428753 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.562936 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.428078 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.562156 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000381 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2809312241 7.6445274752 2 0.3652491705 9.9389355112 3 0.5564934439 15.1429569113 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.902295762719106 @@ 5 2 -108.817977816294459 @@ 5 3 -108.626733542941835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3716 % Double Excitation Contribution : 2.6284 % ||T1||/||T2|| : 6.0865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.695353 | | 7 3 | 1 1 | 22 | | -0.695353 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.045572 | | 1 2 5 2 | 3 2 2 1 | 32 17 | 576 | -0.032474 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.037572 | | 6 5 2 5 | 3 1 1 1 | 21 20 | 667 | 0.032474 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.037572 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.045572 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047533 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.047533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197354 Printed all double excitations greater than 0.032425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3411 % Double Excitation Contribution : 3.6589 % ||T1||/||T2|| : 5.1313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.650981 | | 6 2 | 1 1 | 19 | | -0.513506 | | 7 3 | 1 1 | 22 | | -0.513506 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.064720 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.067031 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.067031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2736 % Double Excitation Contribution : 6.7264 % ||T1||/||T2|| : 3.7238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.234182 | | 5 1 | 1 3 | 13 | | 0.811537 | | 6 2 | 1 1 | 19 | | 0.310893 | | 7 3 | 1 1 | 22 | | 0.310893 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.116829 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.114672 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.114672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193157 Printed all double excitations greater than 0.051870 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1532632544 4.1705053017 2 0.2044209259 5.5625763557 3 0.3743798887 10.1873949919 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.029963732371911 @@ 5 2 -108.978806060888772 @@ 5 3 -108.808847098108089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4258 % Double Excitation Contribution (+/-): 0.2054 % / 0.3687 % ||T1||/||T2|| : 13.1594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.696560 | | 7 3 | 1 1 | 22 | | 0.696560 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.017292 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.015412 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.017020 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.015412 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.017292 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.017020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3973 % Double Excitation Contribution (+/-): 0.1539 % / 0.4488 % ||T1||/||T2|| : 12.8422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.700916 | | 7 3 | 1 1 | 22 | | 0.700916 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.017786 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.019106 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.019106 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.017786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6267 % Double Excitation Contribution (+/-): 0.4600 % / 0.9132 % ||T1||/||T2|| : 8.4745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.979854 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045066 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045066 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037160 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023438 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2435401284 6.6270640047 2 0.4589095037 12.4875628240 3 0.7136225458 19.4186572759 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.939686858397579 @@ 6 2 -108.724317483061483 @@ 6 3 -108.469604440959259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1563 % Double Excitation Contribution : 5.8437 % ||T1||/||T2|| : 4.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.963377 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.050734 | | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.091565 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.129443 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.107769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194068 Printed all double excitations greater than 0.048347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5540 % Double Excitation Contribution : 2.4460 % ||T1||/||T2|| : 6.3153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.979068 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.035571 | | 7 1 3 2 | 1 1 1 1 | 22 7 | 226 | 0.032267 | | 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.043042 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.039496 | | 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.036839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197539 Printed all double excitations greater than 0.031280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3162 % Double Excitation Contribution : 18.6838 % ||T1||/||T2|| : 2.0862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.867308 | | 6 1 | 1 3 | 7 | | -0.185252 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.104487 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.299723 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.206326 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.096566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.180351 Printed all double excitations greater than 0.086450 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2052504444 5.5851487015 2 0.4094780221 11.1424637853 3 0.6920233088 18.8309121370 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.977976542417068 @@ 6 2 -108.773748964691336 @@ 6 3 -108.491203678042339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4114 % Double Excitation Contribution (+/-): 0.5040 % / 1.0846 % ||T1||/||T2|| : 7.8708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.982359 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.028938 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.033970 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.031905 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.041300 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052763 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.041455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3119 % Double Excitation Contribution (+/-): 0.1578 % / 0.5303 % ||T1||/||T2|| : 12.0133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.982457 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.017729 | | 5 4 1 3 | 2 1 3 1 | 14 12 | (-) 388 | 0.018177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5018 % Double Excitation Contribution (+/-): 0.6176 % / 2.8807 % ||T1||/||T2|| : 5.2522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.953334 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.058528 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.054768 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.106124 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.054462 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.048351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196471 Printed all double excitations greater than 0.037407 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2435401284 6.6270640047 2 0.4589095037 12.4875628240 3 0.7136225458 19.4186572759 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.939686858397579 @@ 7 2 -108.724317483061483 @@ 7 3 -108.469604440959259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1563 % Double Excitation Contribution : 5.8437 % ||T1||/||T2|| : 4.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.963377 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.091565 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.050734 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.129443 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.107769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194068 Printed all double excitations greater than 0.048347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5540 % Double Excitation Contribution : 2.4460 % ||T1||/||T2|| : 6.3153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.979068 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.035571 | | 7 4 3 2 | 2 1 1 1 | 23 7 | 227 | 0.032267 | | 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.043042 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.039496 | | 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.036839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197539 Printed all double excitations greater than 0.031280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3162 % Double Excitation Contribution : 18.6838 % ||T1||/||T2|| : 2.0862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.867308 | | 7 1 | 1 3 | 7 | | -0.185252 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.104487 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.299723 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.206326 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.096566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.180351 Printed all double excitations greater than 0.086450 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2052504444 5.5851487015 2 0.4094780221 11.1424637853 3 0.6920233088 18.8309121370 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.977976542417068 @@ 7 2 -108.773748964691336 @@ 7 3 -108.491203678042339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4114 % Double Excitation Contribution (+/-): 0.5040 % / 1.0846 % ||T1||/||T2|| : 7.8708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.982359 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.033970 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.031905 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.028938 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.041300 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.041455 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3119 % Double Excitation Contribution (+/-): 0.1578 % / 0.5303 % ||T1||/||T2|| : 12.0133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.982457 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.017729 | | 1 1 5 3 | 5 3 1 1 | 29 10 | (-) 335 | 0.018177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5018 % Double Excitation Contribution (+/-): 0.6176 % / 2.8807 % ||T1||/||T2|| : 5.2522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.953334 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.058528 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.054768 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.054462 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.106124 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.048351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196471 Printed all double excitations greater than 0.037407 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2502116919 6.8086064833 2 0.2809311962 7.6445267167 3 1.1184099495 30.4334828407 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.933015294863026 @@ 8 2 -108.902295790593129 @@ 8 3 -108.064817037285195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9519 % Double Excitation Contribution : 2.0481 % ||T1||/||T2|| : 6.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.696911 | | 7 2 | 1 1 | 4 | | -0.696910 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.038920 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.037316 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.037316 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.038920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197941 Printed all double excitations greater than 0.028622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3716 % Double Excitation Contribution : 2.6284 % ||T1||/||T2|| : 6.0865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.695353 | | 7 2 | 1 1 | 4 | | 0.695352 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.036255 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.041793 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.041793 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.036255 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.047533 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.047533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197354 Printed all double excitations greater than 0.032425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0284 % Double Excitation Contribution : 11.9716 % ||T1||/||T2|| : 2.7117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.660243 | | 7 2 | 2 1 | 5 | | 0.660220 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.120465 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.140171 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.140166 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.120469 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.073129 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.073131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.187647 Printed all double excitations greater than 0.069200 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2044198916 5.5625482102 2 0.2444853855 6.6527857582 3 1.1127795245 30.2802711812 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.978807095216837 @@ 8 2 -108.938741601321325 @@ 8 3 -108.070447462342244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3973 % Double Excitation Contribution (+/-): 0.1539 % / 0.4488 % ||T1||/||T2|| : 12.8421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700916 | | 7 2 | 1 1 | 4 | | 0.700916 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.017079 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.019814 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.019814 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.017079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1868 % Double Excitation Contribution (+/-): 0.1833 % / 0.6300 % ||T1||/||T2|| : 11.0440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701199 | | 7 2 | 1 1 | 4 | | -0.701199 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.022332 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.022332 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.023483 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.023483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7944 % Double Excitation Contribution (+/-): 0.6361 % / 2.5695 % ||T1||/||T2|| : 5.4951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.691225 | | 7 2 | 2 1 | 5 | | 0.691225 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.054922 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.065076 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.065076 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.054922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035808 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.1832269868063605 Iter. 1: Coupled cluster CCSD energy : -108.9278112638764071 Iter. 2: Coupled cluster CCSD energy : -109.0283818148880073 Iter. 3: Coupled cluster CCSD energy : -109.0354746732024438 Iter. 4: Coupled cluster CCSD energy : -109.0455915325648419 Iter. 5: Coupled cluster CCSD energy : -109.0486662921809966 Iter. 6: Coupled cluster CCSD energy : -109.0495305217623070 Iter. 7: Coupled cluster CCSD energy : -109.0498112173359857 Iter. 8: Coupled cluster CCSD energy : -109.0498659453419208 Iter. 9: Coupled cluster CCSD energy : -109.0498541195262732 Iter. 10: Coupled cluster CCSD energy : -109.0498592887437752 Iter. 11: Coupled cluster CCSD energy : -109.0498529537581902 Iter. 12: Coupled cluster CCSD energy : -109.0498534092011909 Iter. 13: Coupled cluster CCSD energy : -109.0498522895790785 Iter. 14: Coupled cluster CCSD energy : -109.0498518369315519 Iter. 15: Coupled cluster CCSD energy : -109.0498515309242435 Iter. 16: Coupled cluster CCSD energy : -109.0498515291415629 CCSD energy converged to within 0.10D-07 is -109.049851529142 Final 2-norm of the CC vector function: 1.47161257D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6071819513 Total RSTAR energy: -109.1832269868 Total CCSD energy: -109.0498515291 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 2 4.13015075D-01 5.88464924D-04 *** CCRED WARNING **** COMPLEX VALUE. 3 4.13015075D-01-5.88464924D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.26760385 2 0.41301507 3 0.41301507 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 5.884649D-04 3 -5.884649D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 4.12104476D-01 6.32542784D-04 *** CCRED WARNING **** COMPLEX VALUE. 3 4.12104476D-01-6.32542784D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.26760385 2 0.41210448 3 0.41210448 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 6.325428D-04 3 -6.325428D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2676041218 7.2818785749 2 0.3351199912 9.1190788370 3 0.4114761260 11.1968349578 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.782247407324732 @@ 1 2 -108.714731537939727 @@ 1 3 -108.638375403143272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5495 % Double Excitation Contribution : 99.4505 % ||T1||/||T2|| : 0.0743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.047168 | | 3 3 | 1 1 | 18 | | 0.047168 | | 5 5 | 1 2 | 26 | | -0.026154 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.400878 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.400877 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.755303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.014826 Printed all double excitations greater than 0.199450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285525 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.571054 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285530 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.285528 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.571054 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.285527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1827 % Double Excitation Contribution : 99.8173 % ||T1||/||T2|| : 0.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.029412 | | 3 3 | 1 1 | 18 | | 0.029412 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.688883 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.688882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.008549 Printed all double excitations greater than 0.199817 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 2 6.00378547D-01 2.42436655D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 6.00378547D-01-2.42436655D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.55470984 2 0.60037855 3 0.60037855 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00242437 3 -0.00242437 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2665843800 7.2541299880 2 0.4556776232 12.3996188812 3 0.4640419620 12.6272241165 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.783267149162853 @@ 1 2 -108.594173905926198 @@ 1 3 -108.585809567180391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0876 % Double Excitation Contribution (+/-): 0.0443 % / 99.8681 % ||T1||/||T2|| : 0.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.020499 | | 3 3 | 1 1 | 18 | | -0.020499 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.984696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.005920 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7845 % Double Excitation Contribution (+/-): 12.9999 % / 84.2155 % ||T1||/||T2|| : 0.1692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.115117 | | 3 3 | 1 1 | 18 | | -0.115117 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.241199 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.203875 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.241199 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.203875 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.863388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.033374 Printed all double excitations greater than 0.197196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9819 % Double Excitation Contribution (+/-): 72.3602 % / 21.6579 % ||T1||/||T2|| : 0.2522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.061844 | | 3 3 | 1 1 | 18 | | 0.061844 | | 5 5 | 1 2 | 26 | | 0.224312 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.243861 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.307295 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.243861 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.307295 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.771303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.048916 Printed all double excitations greater than 0.193926 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 3 5.86031463D-01 2.41037756D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.38626128 2 0.47557869 3 0.58603146 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.02410378 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3618355569 9.8460463599 2 0.4193737034 11.4117389707 3 0.4661440096 12.6844237418 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.688015972233032 @@ 2 2 -108.630477825743469 @@ 2 3 -108.583707519562466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1340 % Double Excitation Contribution : 78.8660 % ||T1||/||T2|| : 0.5177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.451273 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.670895 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.191365 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.512174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.091943 Printed all double excitations greater than 0.177613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0143 % Double Excitation Contribution : 99.9857 % ||T1||/||T2|| : 0.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.008461 | | 4 3 | 1 1 | 12 | | 0.008461 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.487451 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.487453 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.487454 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.487451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.002393 Printed all double excitations greater than 0.199986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7661 % Double Excitation Contribution : 89.2339 % ||T1||/||T2|| : 0.3473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.324064 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.273086 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.787789 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.355756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.065623 Printed all double excitations greater than 0.188927 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3355270745 9.1301561373 2 0.3651990484 9.9375716200 3 0.3934659421 10.7067529246 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.714324454631196 @@ 2 2 -108.684652480710184 @@ 2 3 -108.656385587019898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0569 % Double Excitation Contribution (+/-): 7.6164 % / 91.3267 % ||T1||/||T2|| : 0.1034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.095693 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.635242 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.268681 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.020561 Printed all double excitations greater than 0.198940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3439 % Double Excitation Contribution (+/-): 5.4920 % / 16.1641 % ||T1||/||T2|| : 1.9020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.878656 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.166274 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.229467 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.300206 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.161424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.177024 Printed all double excitations greater than 0.093072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1317 % Double Excitation Contribution (+/-): 0.0996 % / 99.7687 % ||T1||/||T2|| : 0.0363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.025660 | | 4 3 | 1 1 | 12 | | -0.025662 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.492297 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.492295 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.492294 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.492294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.007258 Printed all double excitations greater than 0.199868 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 3 5.86038355D-01 2.40950928D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.38626430 2 0.47556936 3 0.58603836 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.02409509 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3618354204 9.8460426448 2 0.4661438663 12.6844198417 3 0.5034139436 13.6985902356 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.688016108757452 @@ 3 2 -108.583707662888941 @@ 3 3 -108.546437585554315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1339 % Double Excitation Contribution : 78.8661 % ||T1||/||T2|| : 0.5177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.451273 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.191364 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.670896 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.512174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.091943 Printed all double excitations greater than 0.177613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7666 % Double Excitation Contribution : 89.2334 % ||T1||/||T2|| : 0.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | -0.324073 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.273088 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.355756 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.787784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.065625 Printed all double excitations greater than 0.188927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0098 % Double Excitation Contribution : 44.9902 % ||T1||/||T2|| : 1.1058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.736579 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.226735 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.267363 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.153524 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.332123 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.158364 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.215829 | | 6 5 3 2 | 3 3 1 1 | 9 12 | 1530 | -0.211367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.148337 Printed all double excitations greater than 0.134150 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3355270498 9.1301554653 2 0.3651990513 9.9375716970 3 0.4157804796 11.3139623773 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.714324479329449 @@ 3 2 -108.684652477880874 @@ 3 3 -108.634071049546492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0569 % Double Excitation Contribution (+/-): 7.6164 % / 91.3267 % ||T1||/||T2|| : 0.1034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.095693 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.635240 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.268681 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.020561 Printed all double excitations greater than 0.198940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3438 % Double Excitation Contribution (+/-): 5.4920 % / 16.1641 % ||T1||/||T2|| : 1.9020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.878656 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.300207 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.166272 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.229467 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.161423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.177024 Printed all double excitations greater than 0.093072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.0214 % Double Excitation Contribution (+/-): 16.7415 % / 16.2371 % ||T1||/||T2|| : 1.4256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.812611 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.287994 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.402454 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.197592 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | 0.120729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.163733 Printed all double excitations greater than 0.114854 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3351200574 9.1190806397 2 0.4114761100 11.1968345223 3 0.4123479435 11.2205583195 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.714731471694279 @@ 4 2 -108.638375419145802 @@ 4 3 -108.637503585615249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495778 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495777 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495777 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0924 % Double Excitation Contribution : 99.9076 % ||T1||/||T2|| : 0.0304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.020916 | | 3 2 | 1 1 | 4 | | -0.020916 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.556324 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.424128 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.556325 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.424128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.006079 Printed all double excitations greater than 0.199908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4139 % Double Excitation Contribution : 98.5861 % ||T1||/||T2|| : 0.1198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.081891 | | 3 2 | 1 1 | 4 | | 0.081891 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.212823 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.371637 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.539103 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.371637 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.539103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.023781 Printed all double excitations greater than 0.198581 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2665844175 7.2541310086 2 0.3269854221 8.8977259507 3 0.4340470123 11.8110200169 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.783267111655505 @@ 4 2 -108.722866107080932 @@ 4 3 -108.615804516840257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0876 % Double Excitation Contribution (+/-): 0.0443 % / 99.8681 % ||T1||/||T2|| : 0.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.020498 | | 3 2 | 1 1 | 4 | | -0.020498 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.492938 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.491759 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.492938 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.491759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.005919 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2955 % Double Excitation Contribution (+/-): 0.1037 % / 99.6008 % ||T1||/||T2|| : 0.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.038059 | | 3 2 | 1 1 | 4 | | 0.038059 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494584 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.488580 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.494584 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.488580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.010872 Printed all double excitations greater than 0.199704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4223 % Double Excitation Contribution (+/-): 9.2808 % / 87.2968 % ||T1||/||T2|| : 0.1882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.126952 | | 3 2 | 1 1 | 4 | | -0.126952 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.309852 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.415094 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (+) 1118 | 0.201029 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.414591 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.415094 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.414591 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (+) 1220 | -0.201029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.036999 Printed all double excitations greater than 0.196548 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2076501077 5.6504468612 2 0.3205798833 8.7234223749 3 0.6331920851 17.2300331072 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.842201421466427 @@ 5 2 -108.729271645824483 @@ 5 3 -108.416659444010904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6715 % Double Excitation Contribution : 4.3285 % ||T1||/||T2|| : 4.7014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.688478 | | 7 3 | 1 1 | 22 | | -0.688478 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.083654 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.083654 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.064469 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.064469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195624 Printed all double excitations greater than 0.041610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7222 % Double Excitation Contribution : 4.2778 % ||T1||/||T2|| : 4.7304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.696529 | | 6 2 | 1 1 | 19 | | -0.478159 | | 7 3 | 1 1 | 22 | | -0.478159 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.071986 | | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.048669 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.048841 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.048669 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.048841 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.050041 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.050041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7333 % Double Excitation Contribution : 10.2667 % ||T1||/||T2|| : 2.9564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.327975 | | 5 1 | 1 3 | 13 | | 0.655681 | | 6 2 | 1 1 | 19 | | 0.389479 | | 7 3 | 1 1 | 22 | | 0.389479 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.126981 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.109822 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.109822 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.123637 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.123637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.189455 Printed all double excitations greater than 0.064084 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0432224492 1.1761426728 2 0.1232481517 3.3537528084 3 0.3234935457 8.8027071602 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.006629079898559 @@ 5 2 -108.926603377467202 @@ 5 3 -108.726357983490104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5165 % Double Excitation Contribution (+/-): 0.1358 % / 0.3478 % ||T1||/||T2|| : 14.3465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.696219 | | 7 3 | 1 1 | 22 | | 0.696219 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 205 | -0.004269 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.009251 | | 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | -0.004522 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.009251 | | 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.004522 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.007059 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007059 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.005880 | | 1 1 5 1 | 4 1 2 2 | 33 6 | (-) 203 | -0.004269 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005880 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003094 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003094 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003830 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.006273 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005163 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.004529 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.004078 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003936 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003356 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.002805 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003986 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005679 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005105 | | 7 3 3 3 | 1 2 1 1 | 22 19 | (+) 634 | 0.003425 | | 1 3 5 3 | 5 2 2 1 | 34 19 | (-) 646 | 0.005362 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.004529 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.002805 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003986 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005679 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005105 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.010776 | | 5 5 1 5 | 1 3 3 1 | 13 22 | (+) 727 | 0.003425 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (+) 730 | -0.003590 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003830 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.010177 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.005163 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004885 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.006273 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004078 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003936 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003356 | | 1 5 5 5 | 1 3 1 1 | 25 22 | (-) 739 | 0.005362 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.005969 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.005969 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.002869 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003313 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011274 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.006475 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011274 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004054 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003195 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002798 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003310 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.002956 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.007589 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004593 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.002835 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004593 | | 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | 0.003688 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.008208 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.005313 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.006471 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003099 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.005393 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013221 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.002853 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002965 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.012117 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.012117 | | 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.004481 | | 5 6 2 5 | 2 2 1 2 | 11 17 | (+) 1385 | 0.003160 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002965 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007885 | | 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.004323 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011274 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002869 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003313 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011274 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.006475 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004054 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003195 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002798 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004593 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003310 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.002956 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.007589 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004593 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.002835 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002965 | | 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003688 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.008208 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.005313 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006471 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013221 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003099 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.005393 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.012117 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002853 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002965 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007885 | | 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | 0.004481 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.012117 | | 5 7 3 5 | 2 2 1 2 | 12 17 | (+) 1746 | 0.003160 | | 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.004323 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.010177 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.010776 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004885 | | 4 2 5 3 | 1 2 2 1 | 11 7 | (+) 1851 | 0.003590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.002781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4255 % Double Excitation Contribution (+/-): 0.0722 % / 0.5023 % ||T1||/||T2|| : 13.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.700926 | | 7 3 | 1 1 | 22 | | 0.700926 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.022594 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.022594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9876 % Double Excitation Contribution (+/-): 0.1505 % / 0.8619 % ||T1||/||T2|| : 9.8880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.977612 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.034963 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.034963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020124 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2009491534 5.4681046206 2 0.3834988331 10.4355340915 3 0.5996903959 16.3184057694 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.848902375712044 @@ 6 2 -108.666352696042637 @@ 6 3 -108.450161133258320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5317 % Double Excitation Contribution : 5.4683 % ||T1||/||T2|| : 4.1578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.966938 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.073993 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.129581 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.072132 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194455 Printed all double excitations greater than 0.046769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1796 % Double Excitation Contribution : 3.8204 % ||T1||/||T2|| : 5.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.970223 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.045678 | | 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.039595 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.064815 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.052604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5113 % Double Excitation Contribution : 49.4887 % ||T1||/||T2|| : 1.0103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.686160 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.526308 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.188873 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.357321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.142143 Printed all double excitations greater than 0.140696 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1539305519 4.1886633903 2 0.3308313544 9.0023790921 3 0.6119825978 16.6528935993 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.895920977207226 @@ 6 2 -108.719020174784177 @@ 6 3 -108.437868931313105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9041 % Double Excitation Contribution (+/-): 0.1464 % / 0.9495 % ||T1||/||T2|| : 9.5000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.986013 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.028182 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021368 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.021704 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.030054 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.043077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1527 % Double Excitation Contribution (+/-): 0.0899 % / 0.7574 % ||T1||/||T2|| : 10.8178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.981586 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.021842 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.025553 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.019833 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.018784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7441 % Double Excitation Contribution (+/-): 1.1357 % / 23.1202 % ||T1||/||T2|| : 1.7671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.854705 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.214679 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.116952 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.372103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.174062 Printed all double excitations greater than 0.098501 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2009491534 5.4681046206 2 0.3834988331 10.4355340915 3 0.5996903959 16.3184057694 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.848902375712044 @@ 7 2 -108.666352696042637 @@ 7 3 -108.450161133258334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5317 % Double Excitation Contribution : 5.4683 % ||T1||/||T2|| : 4.1578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.966938 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.073993 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.129581 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.072132 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194455 Printed all double excitations greater than 0.046769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1796 % Double Excitation Contribution : 3.8204 % ||T1||/||T2|| : 5.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.970223 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.045678 | | 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.039595 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.064815 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.052604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5113 % Double Excitation Contribution : 49.4887 % ||T1||/||T2|| : 1.0103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.686160 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.526308 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.188873 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.357321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.142143 Printed all double excitations greater than 0.140696 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1539305519 4.1886633903 2 0.3308313544 9.0023790921 3 0.6119825978 16.6528935993 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.895920977207226 @@ 7 2 -108.719020174784177 @@ 7 3 -108.437868931313105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9041 % Double Excitation Contribution (+/-): 0.1464 % / 0.9495 % ||T1||/||T2|| : 9.5000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.986013 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021368 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.021704 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.028182 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.030054 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.043077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1527 % Double Excitation Contribution (+/-): 0.0899 % / 0.7574 % ||T1||/||T2|| : 10.8178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.981586 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.021842 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.025553 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.019833 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.018784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7441 % Double Excitation Contribution (+/-): 1.1357 % / 23.1202 % ||T1||/||T2|| : 1.7671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.854705 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.214679 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.116952 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.372103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.174062 Printed all double excitations greater than 0.098501 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1850360913 5.0350881728 2 0.2076505182 5.6504580333 3 0.9148631629 24.8946930240 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.864815437853181 @@ 8 2 -108.842201010898663 @@ 8 3 -108.134988366284560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2196 % Double Excitation Contribution : 2.7804 % ||T1||/||T2|| : 5.9132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.693837 | | 7 2 | 1 1 | 4 | | -0.693837 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.041039 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.038047 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.038047 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.041039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197200 Printed all double excitations greater than 0.033349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6715 % Double Excitation Contribution : 4.3285 % ||T1||/||T2|| : 4.7013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.688478 | | 7 2 | 1 1 | 4 | | 0.688478 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.043217 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.047678 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.047678 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.043217 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.064463 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.064463 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.042352 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.042352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195624 Printed all double excitations greater than 0.041610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5312 % Double Excitation Contribution : 99.4688 % ||T1||/||T2|| : 0.0731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.016815 | | 7 2 | 1 1 | 4 | | 0.016808 | | 8 1 | 1 3 | 3 | | 0.067154 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.649963 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.650268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.014576 Printed all double excitations greater than 0.199468 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1232472206 3.3537274728 2 0.1628480783 4.4313216256 3 0.7210124381 19.6197464745 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.926604308533214 @@ 8 2 -108.887003450874545 @@ 8 3 -108.328839090995714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4255 % Double Excitation Contribution (+/-): 0.0722 % / 0.5023 % ||T1||/||T2|| : 13.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700926 | | 7 2 | 1 1 | 4 | | 0.700926 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.016684 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.016684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0196 % Double Excitation Contribution (+/-): 0.0866 % / 0.8937 % ||T1||/||T2|| : 10.0501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700268 | | 7 2 | 1 1 | 4 | | -0.700268 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.021062 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.021062 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.031737 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.031737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4915 % Double Excitation Contribution (+/-): 0.4811 % / 98.0274 % ||T1||/||T2|| : 0.1230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.039830 | | 8 1 | 1 3 | 3 | | -0.113542 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.686475 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.686475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.024425 Printed all double excitations greater than 0.198503 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.0498515291415629 Iter. 1: Coupled cluster CC3 energy : -109.1050992979083247 Iter. 2: Coupled cluster CC3 energy : -109.0871638623405460 Iter. 3: Coupled cluster CC3 energy : -109.0890275482303338 Iter. 4: Coupled cluster CC3 energy : -109.0903189998518883 Iter. 5: Coupled cluster CC3 energy : -109.0908940781111482 Iter. 6: Coupled cluster CC3 energy : -109.0913227645195320 Iter. 7: Coupled cluster CC3 energy : -109.0914873909035236 Iter. 8: Coupled cluster CC3 energy : -109.0915084587356034 Iter. 9: Coupled cluster CC3 energy : -109.0915088351213171 Iter. 10: Coupled cluster CC3 energy : -109.0915084282627561 Iter. 11: Coupled cluster CC3 energy : -109.0915088931705981 Iter. 12: Coupled cluster CC3 energy : -109.0915087796283132 Iter. 13: Coupled cluster CC3 energy : -109.0915088863644513 Iter. 14: Coupled cluster CC3 energy : -109.0915089088200318 Iter. 15: Coupled cluster CC3 energy : -109.0915089237669804 Iter. 16: Coupled cluster CC3 energy : -109.0915089411869587 Iter. 17: Coupled cluster CC3 energy : -109.0915089431343574 CC3 energy converged to within 0.10D-07 is -109.091508943134 Final 2-norm of the CC vector function: 6.80943940D-09 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6071819513 Total RSTAR energy: -109.0498515291 Total CC3 energy: -109.0915089431 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.411476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2137553644 5.8165793479 2 0.2918159350 7.9407155266 3 0.3494641718 9.5094038468 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.877753578723627 @@ 1 2 -108.799693008108605 @@ 1 3 -108.742044771322725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4037 % Double Excitation Contribution : 99.5963 % ||T1||/||T2|| : 0.0637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.042206 | | 3 3 | 1 1 | 18 | | 0.042206 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.403276 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.206127 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.403276 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.745624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.012708 Printed all double excitations greater than 0.199596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285373 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.570744 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285373 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.285372 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.570744 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.285372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3338 % Double Excitation Contribution : 99.6662 % ||T1||/||T2|| : 0.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.038980 | | 3 3 | 1 1 | 18 | | -0.038980 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.360182 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.360182 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.545485 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.545485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.011554 Printed all double excitations greater than 0.199666 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= 0.349464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215452 5.862737 2 0.293336 7.982075 3 0.351687 9.569897 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= 0.351687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215416 5.861771 2 0.293282 7.980617 3 0.351611 9.567819 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.739898035671260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4088 % Double Excitation Contribution : 99.5912 % ||T1||/||T2|| : 0.0641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.042433 | | 3 3 | 1 1 | 18 | | 0.042433 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.403339 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.206147 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.403339 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.745607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.012787 Printed all double excitations greater than 0.199591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285383 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.570749 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285383 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.285377 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.570740 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.285377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3442 % Double Excitation Contribution : 99.6558 % ||T1||/||T2|| : 0.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.039637 | | 3 3 | 1 1 | 18 | | -0.039637 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.360912 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.360912 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.546221 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.546222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.011733 Printed all double excitations greater than 0.199656 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= 0.293282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216937 5.903156 2 0.294658 8.018047 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= 0.294658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216902 5.902191 2 0.294626 8.017178 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.796883063518621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4138 % Double Excitation Contribution : 99.5862 % ||T1||/||T2|| : 0.0645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.042663 | | 3 3 | 1 1 | 18 | | 0.042663 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.403369 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.206158 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.403369 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.745626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.012865 Printed all double excitations greater than 0.199586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285387 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.570755 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285387 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.285381 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.570745 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.285381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218892 5.956357 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218843 5.955029 Converged root to diff. 0.000049 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.872665650322972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4200 % Double Excitation Contribution : 99.5800 % ||T1||/||T2|| : 0.0649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.042927 | | 3 3 | 1 1 | 18 | | 0.042927 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.403469 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.206172 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.403469 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.745596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.012961 Printed all double excitations greater than 0.199580 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.464042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2150790881 5.8525997014 2 0.3890433516 10.5864081151 3 0.3937663280 10.7149268409 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.876429855051100 @@ 1 2 -108.702465591519072 @@ 1 3 -108.697742615107799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0915 % Double Excitation Contribution (+/-): 0.0448 % / 99.8637 % ||T1||/||T2|| : 0.0303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.021098 | | 3 3 | 1 1 | 18 | | -0.021098 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.006049 Printed all double excitations greater than 0.199908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1896 % Double Excitation Contribution (+/-): 13.7759 % / 85.0346 % ||T1||/||T2|| : 0.1097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.074193 | | 3 3 | 1 1 | 18 | | -0.074193 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.251303 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.203451 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.251303 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.203451 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.866685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.021814 Printed all double excitations greater than 0.198807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3858 % Double Excitation Contribution (+/-): 68.4691 % / 27.1451 % ||T1||/||T2|| : 0.2142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.204173 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.252088 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.323118 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.252088 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.323118 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.739353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.041885 Printed all double excitations greater than 0.195565 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= 0.393766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217032 5.905743 2 0.391613 10.656324 3 0.396551 10.790714 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= 0.396551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216956 5.903676 2 0.391514 10.653625 3 0.396444 10.787781 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= 0.396444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216959 5.903756 2 0.391517 10.653724 3 0.396448 10.787888 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.695061328832139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0914 % Double Excitation Contribution (+/-): 0.0447 % / 99.8638 % ||T1||/||T2|| : 0.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.021089 | | 3 3 | 1 1 | 18 | | -0.021089 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.006047 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2360 % Double Excitation Contribution (+/-): 13.7414 % / 85.0226 % ||T1||/||T2|| : 0.1119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.075702 | | 3 3 | 1 1 | 18 | | -0.075702 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.250887 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.203422 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.250887 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.203422 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.866707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.022235 Printed all double excitations greater than 0.198760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4540 % Double Excitation Contribution (+/-): 68.4417 % / 27.1043 % ||T1||/||T2|| : 0.2159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.205537 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.251896 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.322871 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.251896 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.322871 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.739344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.042209 Printed all double excitations greater than 0.195495 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= 0.391517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217093 5.907408 2 0.391692 10.658493 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= 0.391692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217088 5.907278 2 0.391687 10.658332 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.699822431893566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0914 % Double Excitation Contribution (+/-): 0.0447 % / 99.8638 % ||T1||/||T2|| : 0.0303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.021091 | | 3 3 | 1 1 | 18 | | -0.021091 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.006048 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2385 % Double Excitation Contribution (+/-): 13.7423 % / 85.0193 % ||T1||/||T2|| : 0.1120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.075781 | | 3 3 | 1 1 | 18 | | -0.075781 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.250893 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.203432 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.250893 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.203432 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.866687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.022257 Printed all double excitations greater than 0.198758 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221541 6.028444 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221433 6.025511 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221436 6.025582 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.870072855339956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0914 % Double Excitation Contribution (+/-): 0.0445 % / 99.8641 % ||T1||/||T2|| : 0.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.021080 | | 3 3 | 1 1 | 18 | | -0.021080 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006045 Printed all double excitations greater than 0.199909 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.466144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2906542956 7.9091057102 2 0.3496840850 9.5153879895 3 0.3962041234 10.7812626275 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.800854647519941 @@ 2 2 -108.741824858118164 @@ 2 3 -108.695304819729628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5619 % Double Excitation Contribution : 90.4381 % ||T1||/||T2|| : 0.3252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.300907 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.703476 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.216873 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.567120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.061845 Printed all double excitations greater than 0.190198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0132 % Double Excitation Contribution : 99.9868 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.008132 | | 4 3 | 1 1 | 12 | | 0.008132 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493064 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493064 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493064 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.002300 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6659 % Double Excitation Contribution : 98.3341 % ||T1||/||T2|| : 0.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.028263 | | 6 5 | 1 2 | 16 | | 0.123815 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.411207 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.832770 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.247557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.025814 Printed all double excitations greater than 0.198327 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= 0.396204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293514 7.986923 2 0.352446 9.590554 3 0.399009 10.857596 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= 0.399009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293404 7.983936 2 0.352339 9.587625 3 0.398901 10.854640 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= 0.398901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293409 7.984060 2 0.352343 9.587739 3 0.398905 10.854754 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.692604073781212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8215 % Double Excitation Contribution : 90.1785 % ||T1||/||T2|| : 0.3300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.305077 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.702836 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.216178 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.566090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.062679 Printed all double excitations greater than 0.189925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0132 % Double Excitation Contribution : 99.9868 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.008134 | | 4 3 | 1 1 | 12 | | 0.008134 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.492941 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.492941 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492941 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.492941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.002301 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7648 % Double Excitation Contribution : 98.2352 % ||T1||/||T2|| : 0.1340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.028300 | | 6 5 | 1 2 | 16 | | 0.127682 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.408544 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.832693 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.249637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.026569 Printed all double excitations greater than 0.198227 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= 0.352343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295211 8.033096 2 0.354094 9.635385 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= 0.354094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295147 8.031352 2 0.354029 9.633621 Converged root to diff. 0.000065 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.737479885163481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9844 % Double Excitation Contribution : 90.0156 % ||T1||/||T2|| : 0.3330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.307662 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.702399 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.215780 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.565454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.063196 Printed all double excitations greater than 0.189753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0133 % Double Excitation Contribution : 99.9867 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.008140 | | 4 3 | 1 1 | 12 | | 0.008140 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.492864 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.492864 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492864 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.492864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.002302 Printed all double excitations greater than 0.199987 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297329 8.090746 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297251 8.088604 Converged root to diff. 0.000079 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.794258224218467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1860 % Double Excitation Contribution : 89.8140 % ||T1||/||T2|| : 0.3368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.310833 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.701981 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.215255 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.564552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.063831 Printed all double excitations greater than 0.189540 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.393466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2606907932 7.0937573325 2 0.3014049591 8.2016461439 3 0.3258159714 8.8659035782 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.830818149981823 @@ 2 2 -108.790103984069205 @@ 2 3 -108.765692971783523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6747 % Double Excitation Contribution (+/-): 6.5341 % / 91.7912 % ||T1||/||T2|| : 0.1305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.085674 | | 6 5 | 1 2 | 16 | | 0.091676 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.637876 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.247545 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.672521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.025882 Printed all double excitations greater than 0.198318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1376 % Double Excitation Contribution (+/-): 27.4607 % / 46.4018 % ||T1||/||T2|| : 0.5949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.507211 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.191278 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.517894 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.544103 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.335127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.102250 Printed all double excitations greater than 0.171886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0992 % Double Excitation Contribution (+/-): 0.1007 % / 99.8001 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.022268 | | 4 3 | 1 1 | 12 | | -0.022268 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.494138 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.494138 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494138 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.494138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.006298 Printed all double excitations greater than 0.199901 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= 0.325816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263372 7.166709 2 0.304424 8.283791 3 0.328492 8.938714 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= 0.328492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263268 7.163895 2 0.304315 8.280823 3 0.328389 8.935925 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= 0.328389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263272 7.164004 2 0.304318 8.280916 3 0.328393 8.936032 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.763115784347534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5968 % Double Excitation Contribution (+/-): 6.5460 % / 91.8572 % ||T1||/||T2|| : 0.1274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.086146 | | 6 5 | 1 2 | 16 | | 0.086862 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.638169 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.247828 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.672699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.025273 Printed all double excitations greater than 0.198397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1367 % Double Excitation Contribution (+/-): 27.0085 % / 45.8547 % ||T1||/||T2|| : 0.6103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.516828 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.192059 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.513592 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.540956 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.331815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.104186 Printed all double excitations greater than 0.170720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0998 % Double Excitation Contribution (+/-): 0.1006 % / 99.7996 % ||T1||/||T2|| : 0.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.022336 | | 4 3 | 1 1 | 12 | | -0.022336 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.494121 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.494121 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494121 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.494121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.006318 Printed all double excitations greater than 0.199900 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= 0.304318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264192 7.189020 2 0.305338 8.308675 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= 0.305338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264153 7.187957 2 0.305305 8.307779 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.786203663821567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5742 % Double Excitation Contribution (+/-): 6.5481 % / 91.8778 % ||T1||/||T2|| : 0.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.086335 | | 6 5 | 1 2 | 16 | | 0.085353 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.638252 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.247883 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.672760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.025093 Printed all double excitations greater than 0.198420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4664 % Double Excitation Contribution (+/-): 26.8625 % / 45.6711 % ||T1||/||T2|| : 0.6154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.519960 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.192306 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.512194 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.539883 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.330734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.104817 Printed all double excitations greater than 0.170333 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265681 7.229549 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265625 7.228012 Converged root to diff. 0.000056 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.825884385250362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5351 % Double Excitation Contribution (+/-): 6.5521 % / 91.9128 % ||T1||/||T2|| : 0.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.086605 | | 6 5 | 1 2 | 16 | | 0.082747 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.638405 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.247986 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.672849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.024780 Printed all double excitations greater than 0.198459 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.503414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2890460284 7.8653425329 2 0.3481390649 9.4733458529 3 0.3946345359 10.7385519782 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.802462914742677 @@ 3 2 -108.743369878255805 @@ 3 3 -108.696874407261319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4137 % Double Excitation Contribution : 90.5863 % ||T1||/||T2|| : 0.3224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.298501 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217289 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.703843 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.567683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.061364 Printed all double excitations greater than 0.190354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0132 % Double Excitation Contribution : 99.9868 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.008130 | | 4 2 | 1 1 | 7 | | 0.008129 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493129 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493137 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493130 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.493132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.002299 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6109 % Double Excitation Contribution : 98.3891 % ||T1||/||T2|| : 0.1280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.028227 | | 7 5 | 1 2 | 16 | | -0.121618 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.412729 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.246379 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.832797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.025384 Printed all double excitations greater than 0.198383 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= 0.394635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293576 7.988600 2 0.352506 9.592183 3 0.399070 10.859256 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= 0.399070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293402 7.983882 2 0.352336 9.587559 3 0.398899 10.854582 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= 0.398899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293409 7.984059 2 0.352343 9.587739 3 0.398905 10.854771 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.692603453280725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8229 % Double Excitation Contribution : 90.1771 % ||T1||/||T2|| : 0.3300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.305096 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.216180 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.702828 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.566087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.062683 Printed all double excitations greater than 0.189923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0132 % Double Excitation Contribution : 99.9868 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.008134 | | 4 2 | 1 1 | 7 | | 0.008134 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492939 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492939 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492939 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.492939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.002301 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7666 % Double Excitation Contribution : 98.2334 % ||T1||/||T2|| : 0.1341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.028309 | | 7 5 | 1 2 | 16 | | -0.127748 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.408535 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.249647 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.832685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.026582 Printed all double excitations greater than 0.198226 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= 0.352343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295211 8.033097 2 0.354094 9.635385 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= 0.354094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295147 8.031353 2 0.354029 9.633621 Converged root to diff. 0.000065 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.737479883511853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9844 % Double Excitation Contribution : 90.0156 % ||T1||/||T2|| : 0.3330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.307663 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.215780 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.702399 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.565454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.063196 Printed all double excitations greater than 0.189753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0133 % Double Excitation Contribution : 99.9867 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.008141 | | 4 2 | 1 1 | 7 | | 0.008141 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492864 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492864 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492864 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.492864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.002302 Printed all double excitations greater than 0.199987 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297329 8.090746 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297251 8.088604 Converged root to diff. 0.000079 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.794258224225615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1860 % Double Excitation Contribution : 89.8140 % ||T1||/||T2|| : 0.3368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.310833 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.215255 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.701981 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.564552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.063831 Printed all double excitations greater than 0.189540 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.415780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2597692612 7.0686811724 2 0.3003610671 8.1732403991 3 0.3248960033 8.8408699736 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.831739681934692 @@ 3 2 -108.791147876016410 @@ 3 3 -108.766612939853474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7034 % Double Excitation Contribution (+/-): 6.5298 % / 91.7669 % ||T1||/||T2|| : 0.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.085505 | | 7 5 | 1 2 | 16 | | 0.093383 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.637769 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.247441 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.672452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.026103 Printed all double excitations greater than 0.198289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8030 % Double Excitation Contribution (+/-): 27.6095 % / 46.5875 % ||T1||/||T2|| : 0.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.503951 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.545167 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.190970 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.519302 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.336258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.101593 Printed all double excitations greater than 0.172275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0989 % Double Excitation Contribution (+/-): 0.1008 % / 99.8002 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.022244 | | 4 2 | 1 1 | 7 | | -0.022242 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494145 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494147 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494147 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.006291 Printed all double excitations greater than 0.199901 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= 0.324896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263408 7.167686 2 0.304463 8.284867 3 0.328527 8.939673 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= 0.328527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263268 7.163879 2 0.304316 8.280857 3 0.328388 8.935889 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= 0.328388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263273 7.164027 2 0.304321 8.280983 3 0.328393 8.936035 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.763115700760167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5975 % Double Excitation Contribution (+/-): 6.5458 % / 91.8567 % ||T1||/||T2|| : 0.1274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.086153 | | 7 5 | 1 2 | 16 | | 0.086892 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.638173 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.247821 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.672692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.025279 Printed all double excitations greater than 0.198396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1319 % Double Excitation Contribution (+/-): 27.0111 % / 45.8570 % ||T1||/||T2|| : 0.6102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.516780 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.540975 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.192080 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.513617 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.331801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.104177 Printed all double excitations greater than 0.170726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0998 % Double Excitation Contribution (+/-): 0.1006 % / 99.7996 % ||T1||/||T2|| : 0.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.022335 | | 4 2 | 1 1 | 7 | | -0.022335 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494122 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494121 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494120 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.006317 Printed all double excitations greater than 0.199900 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= 0.304321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264191 7.189016 2 0.305338 8.308674 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= 0.305338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264153 7.187957 2 0.305300 8.307639 Converged root to diff. 0.000038 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.786208827329020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5741 % Double Excitation Contribution (+/-): 6.5493 % / 91.8766 % ||T1||/||T2|| : 0.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.086333 | | 7 5 | 1 2 | 16 | | 0.085349 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.638264 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.247907 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.672739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.025092 Printed all double excitations greater than 0.198420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4617 % Double Excitation Contribution (+/-): 26.8639 % / 45.6744 % ||T1||/||T2|| : 0.6153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.519917 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.539898 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.192315 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.512207 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.330750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.104808 Printed all double excitations greater than 0.170339 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265681 7.229549 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265625 7.228012 Converged root to diff. 0.000056 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.825884374354061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5350 % Double Excitation Contribution (+/-): 6.5527 % / 91.9123 % ||T1||/||T2|| : 0.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.086605 | | 7 5 | 1 2 | 16 | | 0.082738 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.638409 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.247999 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.672841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.024779 Printed all double excitations greater than 0.198459 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.412348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2917940555 7.9401201547 2 0.3494316256 9.5085182189 3 0.3625777872 9.8662434727 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.799714887622343 @@ 4 2 -108.742077317550027 @@ 4 3 -108.728931155963707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495585 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495585 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495585 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1727 % Double Excitation Contribution : 99.8273 % ||T1||/||T2|| : 0.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.028043 | | 3 2 | 1 1 | 4 | | 0.028043 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.260974 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.651666 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.651666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.008312 Printed all double excitations greater than 0.199827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6649 % Double Excitation Contribution : 99.3351 % ||T1||/||T2|| : 0.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.055827 | | 3 2 | 1 1 | 4 | | -0.055827 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.218358 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.661052 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.661052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.016309 Printed all double excitations greater than 0.199334 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= 0.362578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293018 7.973437 2 0.351227 9.557378 3 0.363912 9.902541 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= 0.363912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292986 7.972555 2 0.351180 9.556106 3 0.363877 9.901590 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.727632194048510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495588 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495588 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495588 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1763 % Double Excitation Contribution : 99.8237 % ||T1||/||T2|| : 0.0420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.028361 | | 3 2 | 1 1 | 4 | | 0.028361 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.256365 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.652449 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.652449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.008398 Printed all double excitations greater than 0.199824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6771 % Double Excitation Contribution : 99.3229 % ||T1||/||T2|| : 0.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.056354 | | 3 2 | 1 1 | 4 | | -0.056354 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.217223 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.660987 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.660987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.016458 Printed all double excitations greater than 0.199322 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= 0.351180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293293 7.980909 2 0.351626 9.568235 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= 0.351626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293282 7.980617 2 0.351609 9.567780 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.739899488583887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495589 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495589 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495589 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1773 % Double Excitation Contribution : 99.8227 % ||T1||/||T2|| : 0.0421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.028444 | | 3 2 | 1 1 | 4 | | 0.028444 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.255967 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.652540 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.652540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.008421 Printed all double excitations greater than 0.199823 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294656 8.018006 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294624 8.017138 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.796884519931041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495592 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495592 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495592 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.434047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2159248351 5.8756136485 2 0.2677942729 7.2870528485 3 0.3767455010 10.2517665770 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.875584108030182 @@ 4 2 -108.823714670258340 @@ 4 3 -108.714763442137965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0915 % Double Excitation Contribution (+/-): 0.0448 % / 99.8637 % ||T1||/||T2|| : 0.0303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.021102 | | 3 2 | 1 1 | 4 | | -0.021102 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.488127 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.495347 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.488127 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.495347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006050 Printed all double excitations greater than 0.199908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2472 % Double Excitation Contribution (+/-): 0.1552 % / 99.5976 % ||T1||/||T2|| : 0.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.034856 | | 3 2 | 1 1 | 4 | | 0.034856 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.466955 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.509132 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.466955 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.509132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.009943 Printed all double excitations greater than 0.199753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3191 % Double Excitation Contribution (+/-): 8.4612 % / 90.2196 % ||T1||/||T2|| : 0.1156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.077905 | | 3 2 | 1 1 | 4 | | -0.077905 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.520633 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.411813 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.322446 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.411813 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.322446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9112 Printed all single excitations greater than 0.022971 Printed all double excitations greater than 0.198676 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= 0.376746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217490 5.918215 2 0.269721 7.339490 3 0.378795 10.307538 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= 0.378795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217435 5.916713 2 0.269655 7.337677 3 0.378723 10.305582 Converged root to diff. 0.000072 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.712785747766262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0913 % Double Excitation Contribution (+/-): 0.0447 % / 99.8639 % ||T1||/||T2|| : 0.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.021080 | | 3 2 | 1 1 | 4 | | -0.021080 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.488193 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.495298 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.488193 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.495298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006045 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2483 % Double Excitation Contribution (+/-): 0.1524 % / 99.5992 % ||T1||/||T2|| : 0.0499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.034935 | | 3 2 | 1 1 | 4 | | 0.034935 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.467904 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.508520 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.467904 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.508520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.009966 Printed all double excitations greater than 0.199752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3684 % Double Excitation Contribution (+/-): 8.5430 % / 90.0886 % ||T1||/||T2|| : 0.1178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.079402 | | 3 2 | 1 1 | 4 | | -0.079402 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.512350 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.412618 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.326637 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.412618 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.326637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.023396 Printed all double excitations greater than 0.198627 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= 0.269655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220255 5.993438 2 0.273085 7.431013 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= 0.273085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220169 5.991100 2 0.272982 7.428213 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= 0.272982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220171 5.991170 2 0.272985 7.428297 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.818524059852308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0913 % Double Excitation Contribution (+/-): 0.0446 % / 99.8641 % ||T1||/||T2|| : 0.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.021068 | | 3 2 | 1 1 | 4 | | -0.021068 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.488411 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.495108 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.488411 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.495108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006042 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2504 % Double Excitation Contribution (+/-): 0.1476 % / 99.6021 % ||T1||/||T2|| : 0.0501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.035075 | | 3 2 | 1 1 | 4 | | 0.035075 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.469602 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.507380 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.469602 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.507380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.010007 Printed all double excitations greater than 0.199749 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221467 6.026428 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221436 6.025574 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.870073170179936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0912 % Double Excitation Contribution (+/-): 0.0446 % / 99.8642 % ||T1||/||T2|| : 0.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.021064 | | 3 2 | 1 1 | 4 | | -0.021064 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.488448 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.495079 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.488448 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.495079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006041 Printed all double excitations greater than 0.199909 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.633192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1504838522 4.0948739194 2 0.1757661504 4.7828402509 3 0.4909218312 13.3586625650 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.941025090940400 @@ 5 2 -108.915742792688874 @@ 5 3 -108.600587111966561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6696 % Double Excitation Contribution : 3.3304 % ||T1||/||T2|| : 5.3876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.694011 | | 7 3 | 1 1 | 22 | | -0.694011 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039927 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039927 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.074210 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044862 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.074210 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.044862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196641 Printed all double excitations greater than 0.036499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0855 % Double Excitation Contribution : 2.9145 % ||T1||/||T2|| : 5.7716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.343115 | | 6 2 | 1 1 | 19 | | -0.646284 | | 7 3 | 1 1 | 22 | | -0.646284 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.036072 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.040469 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.040469 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063742 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4818 % Double Excitation Contribution : 8.5182 % ||T1||/||T2|| : 3.2771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.882526 | | 6 2 | 1 1 | 19 | | 0.203101 | | 7 3 | 1 1 | 22 | | 0.203101 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.134036 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.088252 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.088252 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.097158 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.097158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191292 Printed all double excitations greater than 0.058372 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= 0.490922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160899 4.378289 2 0.207855 5.656011 3 0.504750 13.734959 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= 0.504750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160007 4.354001 2 0.205282 5.586019 3 0.503511 13.701234 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= 0.503511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160084 4.356119 2 0.205516 5.592374 3 0.503623 13.704280 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= 0.503623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160077 4.355928 2 0.205496 5.591841 3 0.503614 13.704029 Converged root to diff. 0.000009 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.587895125885026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5956 % Double Excitation Contribution : 3.4044 % ||T1||/||T2|| : 5.3267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.693632 | | 7 3 | 1 1 | 22 | | -0.693632 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.038304 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040049 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040049 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.038304 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.073814 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044779 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.073814 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.044779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196566 Printed all double excitations greater than 0.036902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9662 % Double Excitation Contribution : 3.0338 % ||T1||/||T2|| : 5.6535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.398315 | | 6 2 | 1 1 | 19 | | -0.629988 | | 7 3 | 1 1 | 22 | | -0.629988 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.041702 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.042024 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.042024 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063703 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.034836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3044 % Double Excitation Contribution : 8.6956 % ||T1||/||T2|| : 3.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.864097 | | 6 2 | 1 1 | 19 | | 0.230723 | | 7 3 | 1 1 | 22 | | 0.230723 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.134511 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.090380 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.090380 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.100408 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.100408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191107 Printed all double excitations greater than 0.058977 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= 0.205496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175412 4.773209 2 0.245264 6.673965 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= 0.245264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173746 4.727869 2 0.241379 6.568261 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= 0.241379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173912 4.732398 2 0.241772 6.578958 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= 0.241772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173896 4.731957 2 0.241737 6.578006 Converged root to diff. 0.000035 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.849771660356296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4826 % Double Excitation Contribution : 3.5174 % ||T1||/||T2|| : 5.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.693042 | | 7 3 | 1 1 | 22 | | -0.693042 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.045465 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040150 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040150 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.045465 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.073018 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044473 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.073018 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.044473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7305 % Double Excitation Contribution : 3.2695 % ||T1||/||T2|| : 5.4393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.476190 | | 6 2 | 1 1 | 19 | | -0.601814 | | 7 3 | 1 1 | 22 | | -0.601814 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.049884 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.044358 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.044358 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062638 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036163 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176672 4.807480 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176565 4.804571 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176569 4.804681 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.914940175857197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4609 % Double Excitation Contribution : 3.5391 % ||T1||/||T2|| : 5.2207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.692924 | | 7 3 | 1 1 | 22 | | -0.692924 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.046806 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040161 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040161 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.046806 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.072831 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044382 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.072831 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.044382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196429 Printed all double excitations greater than 0.037625 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.323494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0482547951 1.3130797694 2 0.1062420627 2.8909935873 3 0.3137607096 8.5378632198 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.043254148037079 @@ 5 2 -108.985266880438118 @@ 5 3 -108.777748233503218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4821 % Double Excitation Contribution (+/-): 0.1232 % / 0.3947 % ||T1||/||T2|| : 13.8594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698117 | | 7 3 | 1 1 | 22 | | 0.698117 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015633 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4857 % Double Excitation Contribution (+/-): 0.0793 % / 0.4350 % ||T1||/||T2|| : 13.9083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.702447 | | 7 3 | 1 1 | 22 | | 0.702447 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014904 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014904 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015270 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9005 % Double Excitation Contribution (+/-): 0.1459 % / 0.9535 % ||T1||/||T2|| : 9.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.978682 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.036184 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.036184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020971 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= 0.313761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.048311 1.314603 2 0.106549 2.899351 3 0.313894 8.541495 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= 0.313894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.048310 1.314583 2 0.106545 2.899238 3 0.313892 8.541448 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.777616504719944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4820 % Double Excitation Contribution (+/-): 0.1232 % / 0.3947 % ||T1||/||T2|| : 13.8587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698107 | | 7 3 | 1 1 | 22 | | 0.698107 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015639 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4855 % Double Excitation Contribution (+/-): 0.0792 % / 0.4353 % ||T1||/||T2|| : 13.9050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.702441 | | 7 3 | 1 1 | 22 | | 0.702441 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014900 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014900 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015258 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9008 % Double Excitation Contribution (+/-): 0.1459 % / 0.9534 % ||T1||/||T2|| : 9.4854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.978674 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.036185 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.036185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020969 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= 0.106545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049528 1.347719 2 0.112205 3.053246 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= 0.112205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049499 1.346943 2 0.112073 3.049672 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= 0.112073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049500 1.346960 2 0.112076 3.049755 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 -108.979432510110939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4853 % Double Excitation Contribution (+/-): 0.1223 % / 0.3923 % ||T1||/||T2|| : 13.9033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697869 | | 7 3 | 1 1 | 22 | | 0.697869 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015460 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4815 % Double Excitation Contribution (+/-): 0.0778 % / 0.4407 % ||T1||/||T2|| : 13.8518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.702328 | | 7 3 | 1 1 | 22 | | 0.702328 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014862 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014862 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015204 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014401 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.049500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049819 1.355650 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.049819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049818 1.355611 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.041691143717543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4861 % Double Excitation Contribution (+/-): 0.1221 % / 0.3918 % ||T1||/||T2|| : 13.9143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697808 | | 7 3 | 1 1 | 22 | | 0.697808 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015415 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014337 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.599690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1731114721 4.7106027775 2 0.3489727045 9.4960303401 3 0.5317969268 14.4709304966 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.918397471068346 @@ 6 2 -108.742536238666929 @@ 6 3 -108.559712016343241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9649 % Double Excitation Contribution : 5.0351 % ||T1||/||T2|| : 4.3429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.971454 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080884 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.118477 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.064681 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.194900 Printed all double excitations greater than 0.044878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0243 % Double Excitation Contribution : 3.9757 % ||T1||/||T2|| : 4.9146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.972149 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.053117 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.085828 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.045906 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.040255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195984 Printed all double excitations greater than 0.039878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4149 % Double Excitation Contribution : 65.5851 % ||T1||/||T2|| : 0.7244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.561016 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.614027 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.240155 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.410569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.117328 Printed all double excitations greater than 0.161969 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= 0.531797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175910 4.786753 2 0.351914 9.576076 3 0.535430 14.569801 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= 0.535430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175771 4.782964 2 0.351766 9.572045 3 0.535246 14.564789 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= 0.535246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175778 4.783150 2 0.351773 9.572244 3 0.535257 14.565080 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.556252102702075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8890 % Double Excitation Contribution : 5.1110 % ||T1||/||T2|| : 4.3088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.971011 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080882 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.120323 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.065901 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194822 Printed all double excitations greater than 0.045215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0367 % Double Excitation Contribution : 3.9633 % ||T1||/||T2|| : 4.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.972090 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.052875 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.085046 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.045550 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.040339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0672 % Double Excitation Contribution : 64.9328 % ||T1||/||T2|| : 0.7349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.566212 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.610321 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.236877 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.410115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.118435 Printed all double excitations greater than 0.161162 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= 0.351773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181818 4.947511 2 0.358326 9.750535 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= 0.358326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181634 4.942508 2 0.358123 9.745033 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= 0.358123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181639 4.942658 2 0.358130 9.745200 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 -108.733379422174067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7365 % Double Excitation Contribution : 5.2635 % ||T1||/||T2|| : 4.2425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.970098 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080766 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.124033 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.068263 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.058119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194665 Printed all double excitations greater than 0.045885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0643 % Double Excitation Contribution : 3.9357 % ||T1||/||T2|| : 4.9405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.971955 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.052284 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.083236 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.044717 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.040444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196025 Printed all double excitations greater than 0.039677 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186047 5.062592 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185950 5.059950 Converged root to diff. 0.000097 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.905559193077892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6451 % Double Excitation Contribution : 5.3549 % ||T1||/||T2|| : 4.2041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.969518 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080554 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.126303 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.069658 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.058820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.194571 Printed all double excitations greater than 0.046281 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.611983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1308252266 3.5599355058 2 0.3043659172 8.2822179134 3 0.5284705710 14.3804157503 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.960683716520307 @@ 6 2 -108.787143025933887 @@ 6 3 -108.563038372164328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9427 % Double Excitation Contribution (+/-): 0.1788 % / 0.8784 % ||T1||/||T2|| : 9.6739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.989088 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023333 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027734 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023077 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.041151 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1195 % Double Excitation Contribution (+/-): 0.0869 % / 0.7936 % ||T1||/||T2|| : 10.6103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.984747 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026340 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.030826 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.021642 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.024045 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.020625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5689 % Double Excitation Contribution (+/-): 10.9581 % / 73.4730 % ||T1||/||T2|| : 0.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.104610 | | 6 1 | 1 2 | 4 | | 0.371298 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.600361 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.304902 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.564820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.078915 Printed all double excitations greater than 0.183773 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= 0.528471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133951 3.644987 2 0.307393 8.364593 3 0.533696 14.522612 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= 0.533696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133771 3.640091 2 0.307223 8.359955 3 0.533389 14.514242 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= 0.533389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133781 3.640376 2 0.307233 8.360229 3 0.533407 14.514748 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.558101755385351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9337 % Double Excitation Contribution (+/-): 0.1771 % / 0.8893 % ||T1||/||T2|| : 9.6322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.988940 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023686 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027437 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023096 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.041767 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1229 % Double Excitation Contribution (+/-): 0.0868 % / 0.7903 % ||T1||/||T2|| : 10.6309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.984662 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026151 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.030579 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.021440 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.023861 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.020587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1715 % Double Excitation Contribution (+/-): 10.5123 % / 72.3162 % ||T1||/||T2|| : 0.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.104753 | | 6 1 | 1 2 | 4 | | 0.392809 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.589994 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.298715 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.567526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.082877 Printed all double excitations greater than 0.182020 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= 0.307233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140213 3.815391 2 0.313713 8.536559 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= 0.313713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140064 3.811331 2 0.313559 8.532376 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= 0.313559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140067 3.811428 2 0.313563 8.532474 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 -108.777946279261158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9179 % Double Excitation Contribution (+/-): 0.1728 % / 0.9093 % ||T1||/||T2|| : 9.5609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.988620 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024361 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026759 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023096 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.022347 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.042880 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1312 % Double Excitation Contribution (+/-): 0.0864 % / 0.7824 % ||T1||/||T2|| : 10.6816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.984453 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.025716 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.029990 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.020990 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.023455 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.020370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018642 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143703 3.910359 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143637 3.908562 Converged root to diff. 0.000066 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.947871914623363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9117 % Double Excitation Contribution (+/-): 0.1701 % / 0.9182 % ||T1||/||T2|| : 9.5333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.988434 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024697 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026357 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023070 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.023423 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.043365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020865 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.599690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1731114721 4.7106027775 2 0.3489727045 9.4960303401 3 0.5317969268 14.4709304966 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.918397471068346 @@ 7 2 -108.742536238666929 @@ 7 3 -108.559712016343241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9649 % Double Excitation Contribution : 5.0351 % ||T1||/||T2|| : 4.3429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.971454 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080884 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.118477 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.064681 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.194900 Printed all double excitations greater than 0.044878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0243 % Double Excitation Contribution : 3.9757 % ||T1||/||T2|| : 4.9146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.972149 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.053117 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.085828 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.045906 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.040255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195984 Printed all double excitations greater than 0.039878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4149 % Double Excitation Contribution : 65.5851 % ||T1||/||T2|| : 0.7244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.561016 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.614027 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.240155 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.410569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.117328 Printed all double excitations greater than 0.161969 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= 0.531797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175910 4.786753 2 0.351914 9.576076 3 0.535430 14.569801 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= 0.535430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175771 4.782964 2 0.351766 9.572045 3 0.535246 14.564789 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= 0.535246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175778 4.783150 2 0.351773 9.572244 3 0.535257 14.565080 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.556252102702075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8890 % Double Excitation Contribution : 5.1110 % ||T1||/||T2|| : 4.3088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.971011 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080882 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.120323 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.065901 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194822 Printed all double excitations greater than 0.045215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0367 % Double Excitation Contribution : 3.9633 % ||T1||/||T2|| : 4.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.972090 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.052875 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.085046 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.045550 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.040339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0672 % Double Excitation Contribution : 64.9328 % ||T1||/||T2|| : 0.7349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.566212 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.610321 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.236877 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.410115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.118435 Printed all double excitations greater than 0.161162 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= 0.351773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181818 4.947511 2 0.358326 9.750535 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= 0.358326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181634 4.942508 2 0.358123 9.745033 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= 0.358123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181639 4.942658 2 0.358130 9.745200 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 -108.733379422174067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7365 % Double Excitation Contribution : 5.2635 % ||T1||/||T2|| : 4.2425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.970098 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080766 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.124033 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.068263 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.058119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194665 Printed all double excitations greater than 0.045885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0643 % Double Excitation Contribution : 3.9357 % ||T1||/||T2|| : 4.9405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.971955 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.052284 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.083236 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.044717 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.040444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196025 Printed all double excitations greater than 0.039677 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186047 5.062592 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185950 5.059950 Converged root to diff. 0.000097 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.905559193077892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6451 % Double Excitation Contribution : 5.3549 % ||T1||/||T2|| : 4.2041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.969518 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080554 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.126303 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.069658 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.058820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.194571 Printed all double excitations greater than 0.046281 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.611983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1308252266 3.5599355058 2 0.3043659172 8.2822179134 3 0.5284705710 14.3804157503 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.960683716520307 @@ 7 2 -108.787143025933887 @@ 7 3 -108.563038372164328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9427 % Double Excitation Contribution (+/-): 0.1788 % / 0.8784 % ||T1||/||T2|| : 9.6739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.989088 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027734 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023077 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023333 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.041151 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1195 % Double Excitation Contribution (+/-): 0.0869 % / 0.7936 % ||T1||/||T2|| : 10.6103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.984747 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026340 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.030826 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.021642 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.024045 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.020625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5689 % Double Excitation Contribution (+/-): 10.9581 % / 73.4730 % ||T1||/||T2|| : 0.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.104610 | | 7 1 | 1 2 | 4 | | 0.371298 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.600361 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.304902 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.564820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.078915 Printed all double excitations greater than 0.183773 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= 0.528471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133951 3.644987 2 0.307393 8.364593 3 0.533696 14.522612 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= 0.533696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133771 3.640091 2 0.307223 8.359955 3 0.533389 14.514242 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= 0.533389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133781 3.640376 2 0.307233 8.360229 3 0.533407 14.514748 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.558101755385337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9337 % Double Excitation Contribution (+/-): 0.1771 % / 0.8893 % ||T1||/||T2|| : 9.6322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.988940 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027437 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023096 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023686 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.041767 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1229 % Double Excitation Contribution (+/-): 0.0868 % / 0.7903 % ||T1||/||T2|| : 10.6309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.984662 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026151 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.030579 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.021440 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.023861 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.020587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1715 % Double Excitation Contribution (+/-): 10.5123 % / 72.3162 % ||T1||/||T2|| : 0.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.104753 | | 7 1 | 1 2 | 4 | | 0.392809 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.589994 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.298715 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.567526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.082877 Printed all double excitations greater than 0.182020 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= 0.307233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140213 3.815391 2 0.313713 8.536559 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= 0.313713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140064 3.811331 2 0.313559 8.532376 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= 0.313559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140067 3.811428 2 0.313563 8.532474 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 -108.777946279261158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9179 % Double Excitation Contribution (+/-): 0.1728 % / 0.9093 % ||T1||/||T2|| : 9.5609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.988620 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026759 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023096 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024361 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.022347 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.042880 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1312 % Double Excitation Contribution (+/-): 0.0864 % / 0.7824 % ||T1||/||T2|| : 10.6816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.984453 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.025716 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.029990 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.020990 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.023455 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.020370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018642 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143703 3.910359 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143637 3.908562 Converged root to diff. 0.000066 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.947871914623363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9117 % Double Excitation Contribution (+/-): 0.1701 % / 0.9182 % ||T1||/||T2|| : 9.5333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.988434 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026357 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023070 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024697 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.023423 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.043365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020865 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.914863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0903182227 2.4576838578 2 0.1159061782 3.1539675476 3 0.7406189560 20.1532669645 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.001190720479030 @@ 8 2 -108.975602764922542 @@ 8 3 -108.350889987148534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3697 % Double Excitation Contribution : 1.6303 % ||T1||/||T2|| : 7.7678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700127 | | 7 2 | 1 1 | 4 | | -0.700126 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006077 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006077 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008868 | | 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006104 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008868 | | 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006104 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.009410 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.005780 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.009410 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.005780 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013531 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013531 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012020 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.009966 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.011057 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.005327 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014248 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016116 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015707 | | 5 2 1 3 | 3 1 3 1 | 15 6 | 185 | 0.005381 | | 5 2 1 3 | 4 2 2 1 | 10 7 | 214 | -0.005381 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012020 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.011057 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.005327 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.009966 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014248 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015707 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016116 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009808 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009808 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022252 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022252 | | 6 3 1 1 | 2 1 3 3 | 8 5 | 394 | 0.005291 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006532 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005846 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006636 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007893 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005876 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013509 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007893 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.005231 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006007 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006201 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.009192 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006478 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008049 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009192 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024349 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009176 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008049 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024349 | | 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005254 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006478 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008193 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.005317 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022252 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022252 | | 7 2 1 1 | 2 1 3 3 | 8 5 | 754 | -0.005291 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006532 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005846 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006636 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005876 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013509 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007893 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007893 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.005231 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006007 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006478 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006201 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009192 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008049 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.009192 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009176 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024349 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006478 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008049 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024349 | | 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005254 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008193 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.005317 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012020 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014248 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007625 | | 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.005428 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011799 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.020425 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008574 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019201 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007814 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006886 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006851 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019610 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008932 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006756 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007063 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012020 | | 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.005428 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.020425 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008574 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019610 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007814 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006886 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006851 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007063 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006756 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014248 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019201 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007626 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011799 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.005107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8878 % Double Excitation Contribution : 3.1122 % ||T1||/||T2|| : 5.5796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.695130 | | 7 2 | 1 1 | 4 | | 0.695130 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.074835 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.044326 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.074835 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.044327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.035283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6376 % Double Excitation Contribution : 99.3624 % ||T1||/||T2|| : 0.0801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.041914 | | 7 2 | 1 1 | 4 | | 0.041911 | | 8 1 | 1 3 | 3 | | 0.052382 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.689492 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.689631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.015970 Printed all double excitations greater than 0.199361 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= 0.740619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117330 3.192724 2 0.140237 3.816046 3 0.766478 20.856935 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= 0.766478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114167 3.106635 2 0.137346 3.737367 3 0.763218 20.768213 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= 0.763218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114573 3.117683 2 0.137721 3.747576 3 0.763638 20.779647 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= 0.763638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114525 3.116386 2 0.137674 3.746314 3 0.763584 20.778179 Converged root to diff. 0.000054 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.327924880704344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2794 % Double Excitation Contribution : 1.7206 % ||T1||/||T2|| : 7.5578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.699594 | | 7 2 | 1 1 | 4 | | -0.699594 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006043 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006043 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.009110 | | 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006124 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.009110 | | 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006124 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.010691 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.006234 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.010691 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.006234 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013669 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013669 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012100 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.016536 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.016670 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.007280 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014330 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016396 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015877 | | 5 2 1 3 | 3 1 3 1 | 15 6 | 185 | 0.005331 | | 5 2 1 3 | 4 2 2 1 | 10 7 | 214 | -0.005331 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012100 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.016670 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.007280 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.016536 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014330 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015877 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016396 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009870 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009870 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022406 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005308 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022406 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006621 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005750 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006670 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008033 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005915 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013612 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008033 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.005388 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006052 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006183 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.009523 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006513 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007991 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009523 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024511 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009229 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007991 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024511 | | 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005409 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006513 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008251 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.005394 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005308 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022406 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022406 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006621 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005750 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006670 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005915 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013612 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008033 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008033 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.005388 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006052 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006513 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006183 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009523 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007991 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.009523 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009229 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024511 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006513 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007991 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024511 | | 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005409 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008251 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.005394 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012100 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014330 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007665 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011856 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018068 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008621 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019388 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007903 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006969 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006861 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.005749 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019907 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009002 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006732 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007038 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012100 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.005749 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018067 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008621 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019907 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007903 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006969 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006861 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007038 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006732 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014330 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019388 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007665 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011856 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.005247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7614 % Double Excitation Contribution : 3.2386 % ||T1||/||T2|| : 5.4660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.694477 | | 7 2 | 1 1 | 4 | | 0.694477 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.074580 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.044778 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.074580 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.044778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.035992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5989 % Double Excitation Contribution : 99.4011 % ||T1||/||T2|| : 0.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.038451 | | 7 2 | 1 1 | 4 | | 0.038449 | | 8 1 | 1 3 | 3 | | 0.054019 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.686990 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.687045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.015478 Printed all double excitations greater than 0.199400 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= 0.137674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157602 4.288560 2 0.178052 4.845032 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= 0.178052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155997 4.244906 2 0.176508 4.803039 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= 0.176508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156058 4.246555 2 0.176570 4.804705 Converged root to diff. -0.000061 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.914939265062912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9963 % Double Excitation Contribution : 2.0037 % ||T1||/||T2|| : 6.9934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.698100 | | 7 2 | 1 1 | 4 | | -0.698100 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006030 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006030 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.009728 | | 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006090 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.009728 | | 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006090 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.013194 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007085 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.013194 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007085 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013987 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013987 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012180 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027061 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.007535 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.025626 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.010264 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014401 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016800 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016074 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012180 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.025626 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.010264 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027061 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.007535 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014401 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016074 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016800 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010080 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010080 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022601 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005680 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022601 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006702 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006692 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008269 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005965 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013759 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008269 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006116 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006119 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010088 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006562 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007869 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010088 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024704 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009298 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007869 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024704 | | 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005691 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006562 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008348 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005680 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022601 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022601 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006702 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006692 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005965 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013759 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008269 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008269 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006116 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006562 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006119 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010088 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007869 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010088 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009298 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024704 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006562 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007869 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024704 | | 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005691 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008348 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012180 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013284 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006040 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014401 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007695 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011866 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013293 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008690 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019478 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007983 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007125 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006847 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.011849 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.008769 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020204 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009116 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006678 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006980 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013284 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006040 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.011849 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012180 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.008769 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013293 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008690 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020204 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007983 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007125 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006847 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006980 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006678 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014401 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019478 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007695 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011866 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197986 Printed all double excitations greater than 0.005662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4608 % Double Excitation Contribution : 3.5392 % ||T1||/||T2|| : 5.2206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.692925 | | 7 2 | 1 1 | 4 | | 0.692925 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.072831 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.044387 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.072831 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.044387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196429 Printed all double excitations greater than 0.037625 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156883 4.269001 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156851 4.268145 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.934657496808271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9891 % Double Excitation Contribution : 2.0109 % ||T1||/||T2|| : 6.9806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.698062 | | 7 2 | 1 1 | 4 | | -0.698062 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006028 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006028 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.009739 | | 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006090 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.009739 | | 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006090 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.013250 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007105 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.013250 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007105 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013991 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013991 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012181 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027262 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.007601 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.025800 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.010324 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014402 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016798 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016069 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012181 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.025800 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.010324 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027262 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.007601 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014402 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016069 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016798 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010084 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010084 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022604 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005687 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022604 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006702 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006692 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008274 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005966 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013761 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008274 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006118 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006116 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010094 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006562 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007865 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010094 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024707 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009300 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007865 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024707 | | 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005696 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006562 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008354 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005687 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022604 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022604 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006702 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006692 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005966 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013761 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008274 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008274 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006118 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006562 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006116 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010094 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007865 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010094 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009300 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024707 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006562 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007865 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024707 | | 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005696 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008354 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012181 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013508 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006109 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014402 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007697 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011865 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013207 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008692 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019473 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007981 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007129 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006847 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012046 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.008832 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020202 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009119 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006674 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006976 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013508 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006109 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012046 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012181 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.008832 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013207 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008692 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020202 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007981 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007129 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006847 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006976 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006674 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014402 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019473 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007697 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011865 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.005672 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.721012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0874478248 2.3795763588 2 0.1177488741 3.2041098535 3 0.6187217409 16.8362750118 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.004061118341895 @@ 8 2 -108.973760069032735 @@ 8 3 -108.472787202194866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4985 % Double Excitation Contribution (+/-): 0.0843 % / 0.4172 % ||T1||/||T2|| : 14.0855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.702769 | | 7 2 | 1 1 | 4 | | 0.702769 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015276 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0149 % Double Excitation Contribution (+/-): 0.1003 % / 0.8848 % ||T1||/||T2|| : 10.0254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701843 | | 7 2 | 1 1 | 4 | | -0.701843 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.038050 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.024386 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.038050 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.024386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0602 % Double Excitation Contribution (+/-): 0.4313 % / 98.5084 % ||T1||/||T2|| : 0.1035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.031073 | | 8 1 | 1 3 | 3 | | -0.096398 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692053 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.020594 Printed all double excitations greater than 0.198937 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= 0.618722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093832 2.553310 2 0.124343 3.383535 3 0.623970 16.979088 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= 0.623970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093544 2.545473 2 0.124043 3.375373 3 0.623712 16.972069 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= 0.623712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093558 2.545854 2 0.124057 3.375765 3 0.623725 16.972409 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.467784367724647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4947 % Double Excitation Contribution (+/-): 0.0826 % / 0.4227 % ||T1||/||T2|| : 14.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.702672 | | 7 2 | 1 1 | 4 | | 0.702672 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015276 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0159 % Double Excitation Contribution (+/-): 0.0985 % / 0.8856 % ||T1||/||T2|| : 10.0307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701767 | | 7 2 | 1 1 | 4 | | -0.701767 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.037776 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.024098 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.037776 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.024098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0748 % Double Excitation Contribution (+/-): 0.4329 % / 98.4923 % ||T1||/||T2|| : 0.1042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.031437 | | 8 1 | 1 3 | 3 | | -0.097020 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.691841 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.691841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.020734 Printed all double excitations greater than 0.198922 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= 0.124057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111787 3.041867 2 0.143503 3.904902 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= 0.143503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111319 3.029133 2 0.142990 3.890955 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= 0.142990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111331 3.029472 2 0.143003 3.891316 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 -108.948505696081781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4823 % Double Excitation Contribution (+/-): 0.0780 % / 0.4398 % ||T1||/||T2|| : 13.8619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.702346 | | 7 2 | 1 1 | 4 | | 0.702346 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015215 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0242 % Double Excitation Contribution (+/-): 0.0937 % / 0.8821 % ||T1||/||T2|| : 10.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701528 | | 7 2 | 1 1 | 4 | | -0.701528 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.036644 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.022988 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.036644 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.022988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019757 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112092 3.050181 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112074 3.049699 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.979434577575930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4816 % Double Excitation Contribution (+/-): 0.0778 % / 0.4406 % ||T1||/||T2|| : 13.8529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.702331 | | 7 2 | 1 1 | 4 | | 0.702331 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015209 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014400 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6071819513 Total MP2 energy: -109.1450602347 Total CC2 energy: -109.1832269868 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6457006 | 17.57041 | 141714.889 | 84.62 | | ^1Ag | 2 | 0.7968236 | 21.68267 | 174882.554 | 33.50 | | ^1Ag | 3 | 0.8326301 | 22.65702 | 182741.185 | 35.46 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5881343 | 16.00395 | 129080.547 | 95.52 | | ^3Ag | 2 | 0.8372820 | 22.78360 | 183762.167 | 62.59 | | ^3Ag | 3 | 0.8409751 | 22.88410 | 184572.694 | 54.45 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4698037 | 12.78401 | 103109.982 | 79.53 | | ^1B3u | 2 | 0.9238272 | 25.13862 | 202756.636 | 67.41 | | ^1B3u | 3 | 0.9988284 | 27.17950 | 219217.504 | 4.29 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3985756 | 10.84580 | 87477.243 | 95.59 | | ^3B3u | 2 | 0.8918544 | 24.26859 | 195739.407 | 80.95 | | ^3B3u | 3 | 0.9927514 | 27.01414 | 217883.741 | 87.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4698038 | 12.78401 | 103110.016 | 79.53 | | ^1B2u | 2 | 0.9238273 | 25.13862 | 202756.647 | 67.41 | | ^1B2u | 3 | 0.9988284 | 27.17950 | 219217.484 | 4.30 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3985763 | 10.84581 | 87477.376 | 95.59 | | ^3B2u | 2 | 0.8918547 | 24.26860 | 195739.470 | 80.95 | | ^3B2u | 3 | 0.9927509 | 27.01413 | 217883.632 | 87.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8326297 | 22.65701 | 182741.086 | 22.04 | | ^1B1g | 2 | 0.8398587 | 22.85372 | 184327.684 | 21.19 | | ^1B1g | 3 | 0.9085493 | 24.72288 | 199403.521 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8388569 | 22.82646 | 184107.801 | 51.69 | | ^3B1g | 2 | 0.8409752 | 22.88410 | 184572.723 | 54.45 | | ^3B1g | 3 | 0.9085484 | 24.72286 | 199403.313 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2809312 | 7.64453 | 61657.276 | 97.37 | | ^1B1u | 2 | 0.3652492 | 9.93894 | 80162.926 | 96.34 | | ^1B1u | 3 | 0.5564934 | 15.14296 | 122136.192 | 93.27 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1532633 | 4.17051 | 33637.396 | 99.43 | | ^3B1u | 2 | 0.2044209 | 5.56258 | 44865.207 | 99.40 | | ^3B1u | 3 | 0.3743799 | 10.18739 | 82166.887 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2435401 | 6.62706 | 53450.879 | 94.16 | | ^1B2g | 2 | 0.4589095 | 12.48756 | 100718.993 | 97.55 | | ^1B2g | 3 | 0.7136225 | 19.41866 | 156622.044 | 81.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2052504 | 5.58515 | 45047.265 | 98.41 | | ^3B2g | 2 | 0.4094780 | 11.14246 | 89870.037 | 99.31 | | ^3B2g | 3 | 0.6920233 | 18.83091 | 151881.559 | 96.50 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2435401 | 6.62706 | 53450.879 | 94.16 | | ^1B3g | 2 | 0.4589095 | 12.48756 | 100718.993 | 97.55 | | ^1B3g | 3 | 0.7136225 | 19.41866 | 156622.044 | 81.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2052504 | 5.58515 | 45047.265 | 98.41 | | ^3B3g | 2 | 0.4094780 | 11.14246 | 89870.037 | 99.31 | | ^3B3g | 3 | 0.6920233 | 18.83091 | 151881.559 | 96.50 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2502117 | 6.80861 | 54915.118 | 97.95 | | ^1Au | 2 | 0.2809312 | 7.64453 | 61657.270 | 97.37 | | ^1Au | 3 | 1.1184099 | 30.43348 | 245462.609 | 88.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2044199 | 5.56255 | 44864.980 | 99.40 | | ^3Au | 2 | 0.2444854 | 6.65279 | 53658.339 | 99.19 | | ^3Au | 3 | 1.1127795 | 30.28027 | 244226.874 | 96.79 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5375264346 2 ^1Ag -108.3864034342 3 ^1Ag -108.3505968772 1 ^3Ag -108.5950927324 2 ^3Ag -108.3459449399 3 ^3Ag -108.3422519059 1 ^1B3u -108.7134233350 2 ^1B3u -108.2593997715 3 ^1B3u -108.1843985371 1 ^3B3u -108.7846513386 2 ^3B3u -108.2913726204 3 ^3B3u -108.1904756076 1 ^1B2u -108.7134231832 2 ^1B2u -108.2593997193 3 ^1B2u -108.1843986261 1 ^3B2u -108.7846507293 2 ^3B2u -108.2913723310 3 ^3B2u -108.1904761061 1 ^1B1g -108.3505973249 2 ^1B1g -108.3433682556 3 ^1B1g -108.2746776863 1 ^3B1g -108.3443701156 2 ^3B1g -108.3422517749 3 ^3B1g -108.2746786329 1 ^1B1u -108.9022957627 2 ^1B1u -108.8179778163 3 ^1B1u -108.6267335429 1 ^3B1u -109.0299637324 2 ^3B1u -108.9788060609 3 ^3B1u -108.8088470981 1 ^1B2g -108.9396868584 2 ^1B2g -108.7243174831 3 ^1B2g -108.4696044410 1 ^3B2g -108.9779765424 2 ^3B2g -108.7737489647 3 ^3B2g -108.4912036780 1 ^1B3g -108.9396868584 2 ^1B3g -108.7243174831 3 ^1B3g -108.4696044410 1 ^3B3g -108.9779765424 2 ^3B3g -108.7737489647 3 ^3B3g -108.4912036780 1 ^1Au -108.9330152949 2 ^1Au -108.9022957906 3 ^1Au -108.0648170373 1 ^3Au -108.9788070952 2 ^3Au -108.9387416013 3 ^3Au -108.0704474623 Total SCF energy: -108.6071819513 Total RSTAR energy: -109.1832269868 Total CCSD energy: -109.0498515291 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2676041 | 7.28188 | 58732.315 | 0.55 | | ^1Ag | 2 | 0.3351200 | 9.11908 | 73550.336 | 0.00 | | ^1Ag | 3 | 0.4114761 | 11.19683 | 90308.570 | 0.18 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2665844 | 7.25413 | 58508.508 | 0.09 | | ^3Ag | 2 | 0.4556776 | 12.39962 | 100009.677 | 2.78 | | ^3Ag | 3 | 0.4640420 | 12.62722 | 101845.438 | 5.98 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3618356 | 9.84605 | 79413.725 | 21.13 | | ^1B3u | 2 | 0.4193737 | 11.41174 | 92041.888 | 0.01 | | ^1B3u | 3 | 0.4661440 | 12.68442 | 102306.784 | 10.77 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3355271 | 9.13016 | 73639.680 | 1.06 | | ^3B3u | 2 | 0.3651990 | 9.93757 | 80151.926 | 78.34 | | ^3B3u | 3 | 0.3934659 | 10.70675 | 86355.792 | 0.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3618354 | 9.84604 | 79413.695 | 21.13 | | ^1B2u | 2 | 0.4661439 | 12.68442 | 102306.752 | 10.77 | | ^1B2u | 3 | 0.5034139 | 13.69859 | 110486.589 | 55.01 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3355270 | 9.13016 | 73639.675 | 1.06 | | ^3B2u | 2 | 0.3651991 | 9.93757 | 80151.926 | 78.34 | | ^3B2u | 3 | 0.4157805 | 11.31396 | 91253.267 | 67.02 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3351201 | 9.11908 | 73550.350 | 0.00 | | ^1B1g | 2 | 0.4114761 | 11.19683 | 90308.567 | 0.09 | | ^1B1g | 3 | 0.4123479 | 11.22056 | 90499.912 | 1.41 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2665844 | 7.25413 | 58508.516 | 0.09 | | ^3B1g | 2 | 0.3269854 | 8.89773 | 71765.004 | 0.30 | | ^3B1g | 3 | 0.4340470 | 11.81102 | 95262.307 | 3.42 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2076501 | 5.65045 | 45573.930 | 95.67 | | ^1B1u | 2 | 0.3205799 | 8.72342 | 70359.151 | 95.72 | | ^1B1u | 3 | 0.6331921 | 17.23003 | 138969.598 | 89.73 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0432224 | 1.17614 | 9486.231 | 99.52 | | ^3B1u | 2 | 0.1232482 | 3.35375 | 27049.842 | 99.43 | | ^3B1u | 3 | 0.3234935 | 8.80271 | 70998.626 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2009492 | 5.46810 | 44103.241 | 94.53 | | ^1B2g | 2 | 0.3834988 | 10.43553 | 84168.264 | 96.18 | | ^1B2g | 3 | 0.5996904 | 16.31841 | 131616.827 | 50.51 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1539306 | 4.18866 | 33783.851 | 98.90 | | ^3B2g | 2 | 0.3308314 | 9.00238 | 72609.089 | 99.15 | | ^3B2g | 3 | 0.6119826 | 16.65289 | 134314.654 | 75.74 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2009492 | 5.46810 | 44103.241 | 94.53 | | ^1B3g | 2 | 0.3834988 | 10.43553 | 84168.264 | 96.18 | | ^1B3g | 3 | 0.5996904 | 16.31841 | 131616.827 | 50.51 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1539306 | 4.18866 | 33783.851 | 98.90 | | ^3B3g | 2 | 0.3308314 | 9.00238 | 72609.089 | 99.15 | | ^3B3g | 3 | 0.6119826 | 16.65289 | 134314.654 | 75.74 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1850361 | 5.03509 | 40610.728 | 97.22 | | ^1Au | 2 | 0.2076505 | 5.65046 | 45574.021 | 95.67 | | ^1Au | 3 | 0.9148632 | 24.89469 | 200789.254 | 0.53 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1232472 | 3.35373 | 27049.638 | 99.43 | | ^3Au | 2 | 0.1628481 | 4.43132 | 35741.022 | 99.02 | | ^3Au | 3 | 0.7210124 | 19.61975 | 158243.938 | 1.49 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7822474073 2 ^1Ag -108.7147315379 3 ^1Ag -108.6383754031 1 ^3Ag -108.7832671492 2 ^3Ag -108.5941739059 3 ^3Ag -108.5858095672 1 ^1B3u -108.6880159722 2 ^1B3u -108.6304778257 3 ^1B3u -108.5837075196 1 ^3B3u -108.7143244546 2 ^3B3u -108.6846524807 3 ^3B3u -108.6563855870 1 ^1B2u -108.6880161088 2 ^1B2u -108.5837076629 3 ^1B2u -108.5464375856 1 ^3B2u -108.7143244793 2 ^3B2u -108.6846524779 3 ^3B2u -108.6340710495 1 ^1B1g -108.7147314717 2 ^1B1g -108.6383754191 3 ^1B1g -108.6375035856 1 ^3B1g -108.7832671117 2 ^3B1g -108.7228661071 3 ^3B1g -108.6158045168 1 ^1B1u -108.8422014215 2 ^1B1u -108.7292716458 3 ^1B1u -108.4166594440 1 ^3B1u -109.0066290799 2 ^3B1u -108.9266033775 3 ^3B1u -108.7263579835 1 ^1B2g -108.8489023757 2 ^1B2g -108.6663526960 3 ^1B2g -108.4501611333 1 ^3B2g -108.8959209772 2 ^3B2g -108.7190201748 3 ^3B2g -108.4378689313 1 ^1B3g -108.8489023757 2 ^1B3g -108.6663526960 3 ^1B3g -108.4501611333 1 ^3B3g -108.8959209772 2 ^3B3g -108.7190201748 3 ^3B3g -108.4378689313 1 ^1Au -108.8648154379 2 ^1Au -108.8422010109 3 ^1Au -108.1349883663 1 ^3Au -108.9266043085 2 ^3Au -108.8870034509 3 ^3Au -108.3288390910 Total SCF energy: -108.6071819513 Total RSTAR energy: -109.0498515291 Total CC3 energy: -109.0915089431 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2188433 | 5.95503 | 48030.551 | 0.42 | | ^1Ag | 2 | 0.2946259 | 8.01718 | 64662.906 | 0.00 | | ^1Ag | 3 | 0.3516109 | 9.56782 | 77169.674 | 0.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2214361 | 6.02558 | 48599.603 | 0.09 | | ^3Ag | 2 | 0.3916865 | 10.65833 | 85965.252 | 1.24 | | ^3Ag | 3 | 0.3964476 | 10.78789 | 87010.193 | 4.45 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2972507 | 8.08860 | 65238.991 | 10.19 | | ^1B3u | 2 | 0.3540291 | 9.63362 | 77700.396 | 0.01 | | ^1B3u | 3 | 0.3989049 | 10.85475 | 87549.498 | 1.76 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2656246 | 7.22801 | 58297.851 | 1.54 | | ^3B3u | 2 | 0.3053053 | 8.30778 | 67006.763 | 27.47 | | ^3B3u | 3 | 0.3283932 | 8.93603 | 72073.967 | 0.10 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2972507 | 8.08860 | 65238.991 | 10.19 | | ^1B2u | 2 | 0.3540291 | 9.63362 | 77700.397 | 0.01 | | ^1B2u | 3 | 0.3989055 | 10.85477 | 87549.635 | 1.77 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2656246 | 7.22801 | 58297.854 | 1.53 | | ^3B2u | 2 | 0.3053001 | 8.30764 | 67005.630 | 27.46 | | ^3B2u | 3 | 0.3283932 | 8.93603 | 72073.985 | 0.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2946244 | 8.01714 | 64662.586 | 0.00 | | ^1B1g | 2 | 0.3516095 | 9.56778 | 77169.355 | 0.18 | | ^1B1g | 3 | 0.3638767 | 9.90159 | 79861.715 | 0.68 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2214358 | 6.02557 | 48599.534 | 0.09 | | ^3B1g | 2 | 0.2729849 | 7.42830 | 59913.256 | 0.25 | | ^3B1g | 3 | 0.3787232 | 10.30558 | 83120.133 | 1.37 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1765688 | 4.80468 | 38752.365 | 96.46 | | ^1B1u | 2 | 0.2417373 | 6.57801 | 53055.201 | 96.73 | | ^1B1u | 3 | 0.5036138 | 13.70403 | 110530.456 | 91.30 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0498178 | 1.35561 | 10933.743 | 99.49 | | ^3B1u | 2 | 0.1120764 | 3.04975 | 24597.934 | 99.48 | | ^3B1u | 3 | 0.3138924 | 8.54145 | 68891.427 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1859498 | 5.05995 | 40811.252 | 94.65 | | ^1B2g | 2 | 0.3581295 | 9.74520 | 78600.344 | 96.06 | | ^1B2g | 3 | 0.5352568 | 14.56508 | 117475.297 | 35.07 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1436370 | 3.90856 | 31524.684 | 98.91 | | ^3B2g | 2 | 0.3135627 | 8.53247 | 68819.049 | 99.13 | | ^3B2g | 3 | 0.5334072 | 14.51475 | 117069.345 | 17.17 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1859498 | 5.05995 | 40811.252 | 94.65 | | ^1B3g | 2 | 0.3581295 | 9.74520 | 78600.344 | 96.06 | | ^1B3g | 3 | 0.5352568 | 14.56508 | 117475.297 | 35.07 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1436370 | 3.90856 | 31524.684 | 98.91 | | ^3B3g | 2 | 0.3135627 | 8.53247 | 68819.049 | 99.13 | | ^3B3g | 3 | 0.5334072 | 14.51475 | 117069.345 | 17.17 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1568514 | 4.26814 | 34424.913 | 97.99 | | ^1Au | 2 | 0.1765697 | 4.80471 | 38752.565 | 96.46 | | ^1Au | 3 | 0.7635841 | 20.77818 | 167587.329 | 0.60 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1120744 | 3.04970 | 24597.480 | 99.48 | | ^3Au | 2 | 0.1430032 | 3.89132 | 31385.585 | 99.02 | | ^3Au | 3 | 0.6237246 | 16.97241 | 136891.720 | 1.07 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8726656503 2 ^1Ag -108.7968830635 3 ^1Ag -108.7398980357 1 ^3Ag -108.8700728553 2 ^3Ag -108.6998224319 3 ^3Ag -108.6950613288 1 ^1B3u -108.7942582242 2 ^1B3u -108.7374798852 3 ^1B3u -108.6926040738 1 ^3B3u -108.8258843853 2 ^3B3u -108.7862036638 3 ^3B3u -108.7631157843 1 ^1B2u -108.7942582242 2 ^1B2u -108.7374798835 3 ^1B2u -108.6926034533 1 ^3B2u -108.8258843744 2 ^3B2u -108.7862088273 3 ^3B2u -108.7631157008 1 ^1B1g -108.7968845199 2 ^1B1g -108.7398994886 3 ^1B1g -108.7276321940 1 ^3B1g -108.8700731702 2 ^3B1g -108.8185240599 3 ^3B1g -108.7127857478 1 ^1B1u -108.9149401759 2 ^1B1u -108.8497716604 3 ^1B1u -108.5878951259 1 ^3B1u -109.0416911437 2 ^3B1u -108.9794325101 3 ^3B1u -108.7776165047 1 ^1B2g -108.9055591931 2 ^1B2g -108.7333794222 3 ^1B2g -108.5562521027 1 ^3B2g -108.9478719146 2 ^3B2g -108.7779462793 3 ^3B2g -108.5581017554 1 ^1B3g -108.9055591931 2 ^1B3g -108.7333794222 3 ^1B3g -108.5562521027 1 ^3B3g -108.9478719146 2 ^3B3g -108.7779462793 3 ^3B3g -108.5581017554 1 ^1Au -108.9346574968 2 ^1Au -108.9149392651 3 ^1Au -108.3279248807 1 ^3Au -108.9794345776 2 ^3Au -108.9485056961 3 ^3Au -108.4677843677 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1971.055 402.328 Date and time (Linux) : Wed Oct 9 08:36:17 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 32 minutes 51 seconds Total wall time used in DALTON: 6 minutes 42 seconds Date and time (Linux) : Wed Oct 9 08:36:17 2019 Host name : nazare078.cluster