************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:15:53 2019 Host name : nazare014.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 1.65000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-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 1.6500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 21.351261 0.000000 1.000000 0.000000 IC 21.351261 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 23669.75 MHz ( 0.789538 cm-1) @ Nuclear repulsion energy : 14.848484848485 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.668557 -1.133329 -0.547862 Huckel EHT eigenvalues for symmetry : 2 -0.565228 Huckel EHT eigenvalues for symmetry : 3 -0.565228 Huckel EHT eigenvalues for symmetry : 5 -15.669023 -0.884618 -0.374211 Huckel EHT eigenvalues for symmetry : 6 -0.452172 Huckel EHT eigenvalues for symmetry : 7 -0.452172 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:15:53 2019 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.416539978 1.18D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012014 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.485509511 1.55D-01 -6.90D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012686 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.487943584 5.11D-02 -2.43D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012735 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.488261639 7.84D-03 -3.18D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012338 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.488268718 1.78D-03 -7.08D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012383 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.488269100 2.73D-04 -3.82D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012364 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.488269107 2.17D-05 -7.46D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012366 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.488269107 1.40D-06 -5.43D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012366 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.488269107 2.35D-07 -1.71D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.488269107330 2.35D-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 -15.81239058 -1.14828007 -0.52486830 0.84288916 1.06725169 1.85129626 1.94520148 3.65081289 2 B3u -0.43536271 0.89860650 1.78249598 3 B2u -0.43536271 0.89860650 1.78249598 4 B1g 1.94520148 5 B1u -15.81193599 -0.93354585 0.14104703 0.85754738 1.25850410 2.03740095 2.90959456 3.98070228 6 B2g -0.04417415 0.99416675 2.30627164 7 B3g -0.04417415 0.99416675 2.30627164 8 Au 2.03740095 E(LUMO) : -0.04417415 au (symmetry 7) - E(HOMO) : -0.43536271 au (symmetry 3) ------------------------------------------ gap : 0.39118856 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.026 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.488269107330 @ Nuclear repulsion: 14.848484848485 @ Electronic energy: -123.336753955814 @ Final gradient norm: 0.000000234801 Date and time (Linux) : Wed Oct 9 09:15:53 2019 Host name : nazare014.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 0.7069 0.0037 0.0066 -0.3867 0.1306 0.0833 0.0000 2 N :s -0.0004 0.6890 0.1917 -1.6770 0.5391 0.5100 0.0000 3 N :s 0.0017 -0.0633 0.0501 2.1956 -0.5578 -0.3417 -0.0000 4 N :pz -0.0013 -0.0975 0.6457 -0.2925 -0.9969 -0.3951 -0.0000 5 N :pz 0.0008 0.0113 -0.0087 0.3992 1.1354 0.3384 0.0000 6 N :dxx -0.0004 -0.0034 0.0030 -0.1046 -0.0037 0.1566 -0.3515 7 N :dyy -0.0004 -0.0034 0.0030 -0.1046 -0.0037 0.1566 0.3515 8 N :dzz -0.0004 0.0094 -0.0205 -0.1381 0.1544 -0.3806 0.0000 Orbital 8 1 N :s 0.1966 2 N :s 2.0959 3 N :s -0.2334 4 N :pz 0.0557 5 N :pz -0.0619 6 N :dxx -0.5698 7 N :dyy -0.5698 8 N :dzz -0.4689 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6053 -1.0593 -0.0277 2 N :px 0.0670 1.1256 0.1036 3 N :dxz -0.0227 -0.0087 0.6796 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6053 -1.0593 -0.0277 2 N :py 0.0670 1.1256 0.1036 3 N :dyz -0.0227 -0.0087 0.6796 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.7030 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0118 -0.0057 -0.1569 0.5366 -0.0000 -0.2815 2 N :s -0.0003 0.7672 -0.3055 -0.7389 2.0761 -0.0000 -0.8918 3 N :s 0.0002 -0.0281 -0.1975 0.6548 -3.6329 0.0000 2.0683 4 N :pz -0.0009 0.1406 0.7012 -0.8972 -0.4361 0.0000 0.0821 5 N :pz 0.0014 -0.0208 0.3079 1.3495 1.5108 -0.0000 -1.0851 6 N :dxx -0.0003 -0.0007 -0.0041 -0.0426 0.0947 -0.3556 -0.3285 7 N :dyy -0.0003 -0.0007 -0.0041 -0.0426 0.0947 0.3556 -0.3285 8 N :dzz -0.0004 -0.0043 0.0117 -0.0671 0.1501 -0.0000 0.4569 Orbital 8 1 N :s 0.1225 2 N :s 1.8929 3 N :s 0.5843 4 N :pz 0.0833 5 N :pz -0.4081 6 N :dxx -0.5832 7 N :dyy -0.5832 8 N :dzz -0.5857 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6633 -1.0429 0.1186 2 N :px 0.1214 1.3789 -0.2627 3 N :dxz 0.0084 0.0391 0.7504 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6633 -1.0429 0.1186 2 N :py 0.1214 1.3789 -0.2627 3 N :dyz 0.0084 0.0391 0.7504 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7113 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:15:53 2019 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8124 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8119 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -109.1284983239893904 Iter. 1: Coupled cluster CC2 energy : -109.1244117109994392 Iter. 2: Coupled cluster CC2 energy : -109.1721482526766351 Iter. 3: Coupled cluster CC2 energy : -109.1884643008475422 Iter. 4: Coupled cluster CC2 energy : -109.1891501030039535 Iter. 5: Coupled cluster CC2 energy : -109.1894288052699551 Iter. 6: Coupled cluster CC2 energy : -109.1893951648647345 Iter. 7: Coupled cluster CC2 energy : -109.1893961285908432 Iter. 8: Coupled cluster CC2 energy : -109.1893990261609844 Iter. 9: Coupled cluster CC2 energy : -109.1893982360412139 Iter. 10: Coupled cluster CC2 energy : -109.1893984974084475 Iter. 11: Coupled cluster CC2 energy : -109.1893984330451843 Iter. 12: Coupled cluster CC2 energy : -109.1893984308243404 CC2 energy converged to within 0.10D-07 is -109.189398430824 Final 2-norm of the CC vector function: 8.28673246D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4882691073 Total MP2 energy: -109.1284983240 Total CC2 energy: -109.1893984308 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.576 Start vector guessed from diagonal ... selected element no.962 Start vector guessed from diagonal ... selected element no.974 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5843285040 15.9003874260 2 0.6936387687 18.8748710381 3 0.7281997163 19.8153222629 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.605069926867003 @@ 1 2 -108.495759662121088 @@ 1 3 -108.461198714485846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8589 % Double Excitation Contribution : 21.1411 % ||T1||/||T2|| : 1.9314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.877142 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | 0.123839 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | 0.138468 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | 0.145426 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.217761 | | 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | 0.145426 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.217759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.177605 Printed all double excitations greater than 0.091959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1341 % Double Excitation Contribution : 76.8659 % ||T1||/||T2|| : 0.5486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.319706 | | 3 3 | 1 1 | 13 | | 0.319705 | | 5 5 | 1 1 | 15 | | -0.127846 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.384036 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.665416 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.384036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.096196 Printed all double excitations greater than 0.175346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2871 % Double Excitation Contribution : 79.7129 % ||T1||/||T2|| : 0.5045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.316210 | | 3 3 | 1 1 | 13 | | 0.316212 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.618043 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.618047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.090082 Printed all double excitations greater than 0.178564 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.573 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 0.5306863822 14.4407110415 2 0.7363661078 20.0375410784 3 0.7374173532 20.0661469213 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.658712048607882 @@ 1 2 -108.453032323028793 @@ 1 3 -108.451981077613553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9769 % Double Excitation Contribution (+/-): 1.9925 % / 4.0306 % ||T1||/||T2|| : 3.9500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.961014 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 499 | 0.050335 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.074923 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.077446 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.097769 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (+) 541 | 0.050335 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.074923 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.077446 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.097769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.193883 Printed all double excitations greater than 0.049084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.0878 % Double Excitation Contribution (+/-): 0.6677 % / 66.2445 % ||T1||/||T2|| : 0.7032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.403863 | | 3 3 | 1 1 | 13 | | -0.403863 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.804441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.115044 Printed all double excitations greater than 0.163600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3862 % Double Excitation Contribution (+/-): 62.7161 % / 0.8976 % ||T1||/||T2|| : 0.7563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.419021 | | 3 3 | 1 1 | 13 | | 0.419021 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.785709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.120642 Printed all double excitations greater than 0.159516 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.743 Start vector guessed from diagonal ... selected element no.449 Start vector guessed from diagonal ... selected element no.788 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4685742696 12.7505544801 2 0.8487286680 23.0950818747 3 0.8715336728 23.7156376219 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.720824161256644 @@ 2 2 -108.340669762835063 @@ 2 3 -108.317864758044152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7229 % Double Excitation Contribution : 27.2771 % ||T1||/||T2|| : 1.6328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | -0.838157 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.150584 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.151722 | | 5 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.108280 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.292357 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.243312 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | -0.199077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.170555 Printed all double excitations greater than 0.104455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.3272 % Double Excitation Contribution : 54.6728 % ||T1||/||T2|| : 0.9105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.556382 | | 6 5 | 1 1 | 11 | | -0.374815 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.440676 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.460014 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.173038 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.192376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.134651 Printed all double excitations greater than 0.147882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.012281 | | 4 3 | 1 1 | 10 | | -0.012279 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.499770 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.499811 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.500185 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.499898 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003473 Printed all double excitations greater than 0.199970 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.449 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 0.4123916636 11.2217480025 2 0.8162944186 22.2125010525 3 0.8715264897 23.7154421612 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.777006767251649 @@ 2 2 -108.373104012243076 @@ 2 3 -108.317871941094396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6925 % Double Excitation Contribution (+/-): 1.5806 % / 4.7270 % ||T1||/||T2|| : 3.8541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | -0.960540 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | -0.053622 | | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | 0.079804 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.073165 | | 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | 0.058307 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.091180 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.089215 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.112195 | | 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | 0.054742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.193590 Printed all double excitations greater than 0.050230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.9288 % Double Excitation Contribution (+/-): 8.9815 % / 28.0897 % ||T1||/||T2|| : 1.3029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.708042 | | 6 5 | 1 1 | 11 | | 0.339876 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.423843 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.291535 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.270842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.158655 Printed all double excitations greater than 0.121772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1255 % Double Excitation Contribution (+/-): 0.0003 % / 99.8742 % ||T1||/||T2|| : 0.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.025036 | | 4 3 | 1 1 | 10 | | -0.025072 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.499797 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.500082 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.498706 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.500142 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.007086 Printed all double excitations greater than 0.199874 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.449 Start vector guessed from diagonal ... selected element no.743 Start vector guessed from diagonal ... selected element no.446 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4685740617 12.7505488231 2 0.8487285185 23.0950778063 3 0.8715336727 23.7156376191 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.720824369147195 @@ 3 2 -108.340669912344552 @@ 3 3 -108.317864758150023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7228 % Double Excitation Contribution : 27.2772 % ||T1||/||T2|| : 1.6328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | -0.838156 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.199078 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.151723 | | 8 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.108279 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.243312 | | 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | -0.150586 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.292357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.170555 Printed all double excitations greater than 0.104455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.3270 % Double Excitation Contribution : 54.6730 % ||T1||/||T2|| : 0.9105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.556381 | | 7 5 | 1 1 | 11 | | -0.374814 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.460016 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.440679 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.192373 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.173036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.134651 Printed all double excitations greater than 0.147882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | 0.012286 | | 4 2 | 1 1 | 5 | | -0.012278 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.499738 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.499680 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.499881 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.500365 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003474 Printed all double excitations greater than 0.199970 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.743 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 0.4123922056 11.2217627511 2 0.8162944955 22.2125031455 3 0.8715263929 23.7154395258 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.777006225249295 @@ 3 2 -108.373103935326199 @@ 3 3 -108.317872037944383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6925 % Double Excitation Contribution (+/-): 1.5806 % / 4.7269 % ||T1||/||T2|| : 3.8541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.960540 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.054741 | | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.073165 | | 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.058312 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.112195 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.079798 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.091181 | | 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.053620 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.089215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.193590 Printed all double excitations greater than 0.050229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.9288 % Double Excitation Contribution (+/-): 8.9815 % / 28.0897 % ||T1||/||T2|| : 1.3029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.708043 | | 7 5 | 1 1 | 11 | | 0.339876 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.270842 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.423843 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.291535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.158655 Printed all double excitations greater than 0.121772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1256 % Double Excitation Contribution (+/-): 0.0003 % / 99.8741 % ||T1||/||T2|| : 0.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.025066 | | 4 2 | 1 1 | 5 | | 0.025050 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.499511 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.499605 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.499401 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.500210 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.007088 Printed all double excitations greater than 0.199874 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.603 Start vector guessed from diagonal ... selected element no.672 Start vector guessed from diagonal ... selected element no.600 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7281998423 19.8153256915 2 0.7338653378 19.9694916654 3 0.7823767612 21.2895546463 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.461198588484976 @@ 4 2 -108.455533093020478 @@ 4 3 -108.407021669612561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4762 % Double Excitation Contribution : 88.5238 % ||T1||/||T2|| : 0.3601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.237819 | | 3 2 | 1 1 | 3 | | 0.237841 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.433760 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495975 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495937 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.433722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.067753 Printed all double excitations greater than 0.188174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7181 % Double Excitation Contribution : 89.2819 % ||T1||/||T2|| : 0.3465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.229788 | | 3 2 | 1 1 | 3 | | 0.229792 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.468357 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.468357 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.468349 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.468350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.065477 Printed all double excitations greater than 0.188978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.536141 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.476080 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.461956 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.522013 | +=============================================================================+ 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: 1489 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 0.7331370844 19.9496748835 2 0.7363658944 20.0375352709 3 0.7823754881 21.2895200025 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.456261346374447 @@ 4 2 -108.453032536452000 @@ 4 3 -108.407022942747673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.4403 % Double Excitation Contribution (+/-): 0.6523 % / 66.9073 % ||T1||/||T2|| : 0.6929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.399812 | | 3 2 | 1 1 | 3 | | -0.399840 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.343726 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.458835 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.458806 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.343702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.113913 Printed all double excitations greater than 0.164389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.0880 % Double Excitation Contribution (+/-): 0.6679 % / 66.2440 % ||T1||/||T2|| : 0.7032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.403867 | | 3 2 | 1 1 | 3 | | -0.403862 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.371136 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.433298 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.433304 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.371141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.115044 Printed all double excitations greater than 0.163599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 0.0000 % / 99.9996 % ||T1||/||T2|| : 0.0020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.000533 | | 2 3 | 2 1 | 6 | | -0.001328 | | 3 2 | 1 1 | 3 | | 0.000534 | | 3 2 | 2 1 | 4 | | 0.001333 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.561426 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.434289 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.430752 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.557353 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000405 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3110808877 8.4649415559 2 0.3561493417 9.6913165729 3 0.4653034715 12.6615515371 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.878317543111592 @@ 5 2 -108.833249089131769 @@ 5 3 -108.724094959329463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0595 % Double Excitation Contribution : 2.9405 % ||T1||/||T2|| : 5.7452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.694466 | | 7 3 | 1 1 | 16 | | -0.694466 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038867 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.051123 | | 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | -0.036893 | | 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.036893 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.051123 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038867 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.052802 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.052802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197038 Printed all double excitations greater than 0.034296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5417 % Double Excitation Contribution : 4.4583 % ||T1||/||T2|| : 4.6293 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 | | 0.714388 | | 6 2 | 1 1 | 13 | | -0.465660 | | 7 3 | 1 1 | 16 | | -0.465660 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.081370 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.076961 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.076961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7928 % Double Excitation Contribution : 7.2072 % ||T1||/||T2|| : 3.5882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.219244 | | 5 1 | 1 2 | 7 | | 0.891699 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.131690 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.118665 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.118665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.192658 Printed all double excitations greater than 0.053693 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1725171945 4.6944316613 2 0.2285590022 6.2194068225 3 0.3273200065 8.9068304557 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.016881236364341 @@ 5 2 -108.960839428661586 @@ 5 3 -108.862078424354550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3500 % Double Excitation Contribution (+/-): 0.2347 % / 0.4153 % ||T1||/||T2|| : 12.3628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.690590 | | 7 3 | 1 1 | 16 | | 0.690590 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.019251 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.017150 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.018965 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.017150 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.019251 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.018965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3252 % Double Excitation Contribution (+/-): 0.1760 % / 0.4988 % ||T1||/||T2|| : 12.1322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.700937 | | 7 3 | 1 1 | 16 | | 0.700937 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.020084 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.021475 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.017331 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.021475 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.020084 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.017331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5899 % Double Excitation Contribution (+/-): 0.4698 % / 0.9403 % ||T1||/||T2|| : 8.3617 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 | | 0.971751 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043616 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043616 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036210 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023749 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2667638698 7.2590141533 2 0.4163555933 11.3296120184 3 0.6512265377 17.7207755250 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.922634561065365 @@ 6 2 -108.773042837480901 @@ 6 3 -108.538171893127341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7969 % Double Excitation Contribution : 6.2031 % ||T1||/||T2|| : 3.8886 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 | | 0.957604 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.097076 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.130640 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.053375 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.056600 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.193698 Printed all double excitations greater than 0.049812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1590 % Double Excitation Contribution : 2.8410 % ||T1||/||T2|| : 5.8480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.979174 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.038598 | | 6 2 2 1 | 3 2 1 2 | 15 4 | 84 | 0.033989 | | 7 2 3 1 | 1 2 1 2 | 16 4 | 85 | 0.035321 | | 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | 0.037410 | | 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.043557 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.042012 | | 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | 0.038048 | | 7 1 3 2 | 3 5 1 1 | 18 9 | 202 | 0.037234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197139 Printed all double excitations greater than 0.033711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6422 % Double Excitation Contribution : 21.3578 % ||T1||/||T2|| : 1.9189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.834915 | | 6 1 | 1 2 | 4 | | -0.253126 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.134188 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.317324 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.224622 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.095232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.177361 Printed all double excitations greater than 0.092429 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2286253283 6.2212116474 2 0.3696249360 10.0580061467 3 0.6350525068 17.2806577572 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.960773102566009 @@ 6 2 -108.819773494838884 @@ 6 3 -108.554345923981842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3148 % Double Excitation Contribution (+/-): 0.5292 % / 1.1560 % ||T1||/||T2|| : 7.6380 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 | | 0.976014 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.036476 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.036422 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041026 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.026122 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.032007 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052779 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1657 % Double Excitation Contribution (+/-): 0.1987 % / 0.6356 % ||T1||/||T2|| : 10.9021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.984016 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 4 1 1 | 1 8 | (-) 162 | 0.018359 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018571 | | 7 1 3 2 | 2 5 1 1 | 17 9 | (+) 201 | 0.018716 | | 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | 0.018736 | | 7 1 3 2 | 3 5 1 1 | 18 9 | (-) 202 | 0.018362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4012 % Double Excitation Contribution (+/-): 0.8959 % / 3.7029 % ||T1||/||T2|| : 4.5547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.937503 | | 6 1 | 1 2 | 4 | | -0.223077 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.077447 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.069466 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.120833 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.068295 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.049019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195347 Printed all double excitations greater than 0.042890 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2667638698 7.2590141533 2 0.4163555933 11.3296120184 3 0.6512265377 17.7207755250 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.922634561065365 @@ 7 2 -108.773042837480901 @@ 7 3 -108.538171893127341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7969 % Double Excitation Contribution : 6.2031 % ||T1||/||T2|| : 3.8886 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 | | 0.957604 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.097076 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108928 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.056600 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.053375 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.130640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.193698 Printed all double excitations greater than 0.049812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1590 % Double Excitation Contribution : 2.8410 % ||T1||/||T2|| : 5.8480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.979174 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.038598 | | 7 3 3 1 | 1 2 1 2 | 16 4 | 85 | 0.033989 | | 7 3 3 1 | 2 2 1 2 | 17 4 | 86 | 0.035321 | | 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | 0.038048 | | 5 1 1 3 | 3 3 1 1 | 3 8 | 164 | 0.037234 | | 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | 0.037410 | | 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.043557 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.042012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197139 Printed all double excitations greater than 0.033711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6422 % Double Excitation Contribution : 21.3578 % ||T1||/||T2|| : 1.9189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.834915 | | 7 1 | 1 2 | 4 | | -0.253126 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.134188 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.224622 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.317324 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.095232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.177361 Printed all double excitations greater than 0.092429 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2286253283 6.2212116474 2 0.3696249360 10.0580061467 3 0.6350525068 17.2806577572 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.960773102566009 @@ 7 2 -108.819773494838884 @@ 7 3 -108.554345923981842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3148 % Double Excitation Contribution (+/-): 0.5292 % / 1.1560 % ||T1||/||T2|| : 7.6380 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 | | 0.976014 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.036476 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.036422 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041421 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052779 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.032007 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.026122 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1657 % Double Excitation Contribution (+/-): 0.1987 % / 0.6356 % ||T1||/||T2|| : 10.9021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.984016 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | 0.018736 | | 5 1 1 3 | 3 3 1 1 | 3 8 | (-) 164 | 0.018362 | | 7 1 3 3 | 3 4 1 1 | 18 9 | (-) 202 | 0.018359 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018571 | | 6 1 3 2 | 3 4 1 1 | 8 8 | (+) 775 | -0.018716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4012 % Double Excitation Contribution (+/-): 0.8959 % / 3.7029 % ||T1||/||T2|| : 4.5547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.937503 | | 7 1 | 1 2 | 4 | | -0.223077 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.077447 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.068295 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.120833 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.069466 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.049019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195347 Printed all double excitations greater than 0.042890 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2771719986 7.5422337462 2 0.3110808458 8.4649404164 3 1.1090990541 30.1801204893 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.912226432222027 @@ 8 2 -108.878317584987272 @@ 8 3 -108.080299376675839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7209 % Double Excitation Contribution : 2.2791 % ||T1||/||T2|| : 6.5480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.696346 | | 7 2 | 1 1 | 3 | | -0.696346 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.031335 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.031335 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.044129 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.041812 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.041812 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.044129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197708 Printed all double excitations greater than 0.030194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0594 % Double Excitation Contribution : 2.9406 % ||T1||/||T2|| : 5.7451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694466 | | 7 2 | 1 1 | 3 | | 0.694465 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.040997 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.047024 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.047024 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.040997 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.052804 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.052804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1146 % Double Excitation Contribution : 15.8854 % ||T1||/||T2|| : 2.3011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.645111 | | 7 2 | 2 1 | 4 | | 0.645083 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.086149 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.086153 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.142602 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.165002 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.164994 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.142609 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.080883 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.080886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.183428 Printed all double excitations greater than 0.079713 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2285576477 6.2193699652 2 0.2708681635 7.3706976670 3 1.1063147875 30.1043567408 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.960840783141279 @@ 8 2 -108.918530267332770 @@ 8 3 -108.083083643286997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3251 % Double Excitation Contribution (+/-): 0.1760 % / 0.4988 % ||T1||/||T2|| : 12.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700937 | | 7 2 | 1 1 | 3 | | 0.700937 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.019303 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.022257 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.017331 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.022257 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.019303 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.017331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0896 % Double Excitation Contribution (+/-): 0.2073 % / 0.7031 % ||T1||/||T2|| : 10.4327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.701111 | | 7 2 | 1 1 | 3 | | -0.701111 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.025188 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.025188 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026001 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4762 % Double Excitation Contribution (+/-): 0.9629 % / 3.5609 % ||T1||/||T2|| : 4.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.686288 | | 7 2 | 2 1 | 4 | | 0.686288 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.045316 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.045316 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.066786 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.078560 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.044030 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.078560 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.066786 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | 0.043608 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | 0.043608 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.044030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195424 Printed all double excitations greater than 0.042538 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.1893984308243404 Iter. 1: Coupled cluster CCSD energy : -108.7233177042903236 Iter. 2: Coupled cluster CCSD energy : -108.9360233686712434 Iter. 3: Coupled cluster CCSD energy : -108.9434438367056828 Iter. 4: Coupled cluster CCSD energy : -108.9581550835696078 Iter. 5: Coupled cluster CCSD energy : -108.9685188389153581 Iter. 6: Coupled cluster CCSD energy : -108.9718461661993985 Iter. 7: Coupled cluster CCSD energy : -108.9727710371950877 Iter. 8: Coupled cluster CCSD energy : -108.9731356730567171 Iter. 9: Coupled cluster CCSD energy : -108.9731778410958327 Iter. 10: Coupled cluster CCSD energy : -108.9731395124992304 Iter. 11: Coupled cluster CCSD energy : -108.9731534939691073 Iter. 12: Coupled cluster CCSD energy : -108.9731451308246193 Iter. 13: Coupled cluster CCSD energy : -108.9731394467583527 Iter. 14: Coupled cluster CCSD energy : -108.9731360191489102 Iter. 15: Coupled cluster CCSD energy : -108.9731339249531459 Iter. 16: Coupled cluster CCSD energy : -108.9731337492780909 Iter. 17: Coupled cluster CCSD energy : -108.9731335638832519 Iter. 18: Coupled cluster CCSD energy : -108.9731336714287124 Iter. 19: Coupled cluster CCSD energy : -108.9731335817968585 Iter. 20: Coupled cluster CCSD energy : -108.9731335654489328 Iter. 21: Coupled cluster CCSD energy : -108.9731335389036246 Iter. 22: Coupled cluster CCSD energy : -108.9731335329050665 CCSD energy converged to within 0.10D-07 is -108.973133532905 Final 2-norm of the CC vector function: 1.54025315D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4882691073 Total RSTAR energy: -109.1893984308 Total CCSD energy: -108.9731335329 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1961168485 5.3366109147 2 0.2679931059 7.2924633702 3 0.3329389313 9.0597291770 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.777016684399484 @@ 1 2 -108.705140427007905 @@ 1 3 -108.640194601645391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5566 % Double Excitation Contribution : 99.4434 % ||T1||/||T2|| : 0.0748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.049732 | | 3 3 | 1 1 | 13 | | 0.049731 | | 5 5 | 1 1 | 15 | | -0.018471 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.408685 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.223590 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.408685 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.714165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.014921 Printed all double excitations greater than 0.199443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2925 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 | 13 13 | 511 | -0.285952 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571896 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285948 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285948 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571895 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 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 : 9.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0637 % Double Excitation Contribution : 97.9363 % ||T1||/||T2|| : 0.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.100144 | | 3 3 | 1 1 | 13 | | 0.100144 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.245538 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.245538 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.618265 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.618267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.028731 Printed all double excitations greater than 0.197926 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1964085593 5.3445487700 2 0.3519070797 9.5758787512 3 0.3847836116 10.4704946922 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.776724973578624 @@ 1 2 -108.621226453230904 @@ 1 3 -108.588349921333844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0751 % Double Excitation Contribution (+/-): 0.0431 % / 99.8818 % ||T1||/||T2|| : 0.0274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.018907 | | 3 3 | 1 1 | 13 | | 0.018907 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.005482 Printed all double excitations greater than 0.199925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7565 % Double Excitation Contribution (+/-): 0.1504 % / 96.0931 % ||T1||/||T2|| : 0.1976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.188759 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.682955 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.682955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.038763 Printed all double excitations greater than 0.196208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6294 % Double Excitation Contribution (+/-): 16.0328 % / 82.3378 % ||T1||/||T2|| : 0.1287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.089053 | | 3 3 | 1 1 | 13 | | -0.089053 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.274852 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.231326 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.274852 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.231326 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.839278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.025530 Printed all double excitations greater than 0.198364 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3104949523 8.4489974426 2 0.3502558061 9.5309453103 3 0.4025262610 10.9532967427 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.662638580593196 @@ 2 2 -108.622877726852565 @@ 2 3 -108.570607271905402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1234 % Double Excitation Contribution : 89.8766 % ||T1||/||T2|| : 0.3356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.073420 | | 6 5 | 1 1 | 11 | | -0.307087 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.718294 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.205216 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.538703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.063635 Printed all double excitations greater than 0.189607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0044 % Double Excitation Contribution : 99.9956 % ||T1||/||T2|| : 0.0067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.004707 | | 4 3 | 1 1 | 10 | | -0.004707 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.473948 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.473948 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.473948 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.473948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4788 % Double Excitation Contribution : 97.5212 % ||T1||/||T2|| : 0.1594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | -0.152557 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.383254 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.822751 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.271718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.031489 Printed all double excitations greater than 0.197506 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2605833287 7.0908330756 2 0.3279420938 8.9237583137 3 0.3371690648 9.1748369672 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.712550204219468 @@ 2 2 -108.645191439079412 @@ 2 3 -108.635964468060422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9384 % Double Excitation Contribution (+/-): 3.4159 % / 95.6457 % ||T1||/||T2|| : 0.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.091044 | | 6 5 | 1 1 | 11 | | 0.020375 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.214863 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.642263 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.652079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.019374 Printed all double excitations greater than 0.199059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9884 % Double Excitation Contribution (+/-): 25.5685 % / 45.4432 % ||T1||/||T2|| : 0.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | -0.532490 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.232275 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.499010 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.514366 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.316578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.107682 Printed all double excitations greater than 0.168537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0844 % Double Excitation Contribution (+/-): 0.0885 % / 99.8271 % ||T1||/||T2|| : 0.0291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.020542 | | 4 3 | 1 1 | 10 | | -0.020542 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.486904 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.486904 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.486903 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.486905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.005810 Printed all double excitations greater than 0.199916 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3104949523 8.4489974429 2 0.3502558058 9.5309453041 3 0.4025262610 10.9532967419 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.662638580582595 @@ 3 2 -108.622877727080692 @@ 3 3 -108.570607271933710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1234 % Double Excitation Contribution : 89.8766 % ||T1||/||T2|| : 0.3356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.073420 | | 7 5 | 1 1 | 11 | | -0.307087 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.205216 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.718294 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.538703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.063635 Printed all double excitations greater than 0.189607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0044 % Double Excitation Contribution : 99.9956 % ||T1||/||T2|| : 0.0067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | 0.004707 | | 4 2 | 1 1 | 5 | | -0.004707 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.473948 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.473948 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.473948 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.473948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4788 % Double Excitation Contribution : 97.5212 % ||T1||/||T2|| : 0.1594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | -0.152557 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.383254 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.271718 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.822751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.031489 Printed all double excitations greater than 0.197506 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2605833289 7.0908330814 2 0.3279420933 8.9237582998 3 0.3371690646 9.1748369599 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.712550204003620 @@ 3 2 -108.645191439589198 @@ 3 3 -108.635964468327231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9384 % Double Excitation Contribution (+/-): 3.4159 % / 95.6457 % ||T1||/||T2|| : 0.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.091044 | | 7 5 | 1 1 | 11 | | 0.020375 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.214863 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.642263 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.652079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.019374 Printed all double excitations greater than 0.199059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9884 % Double Excitation Contribution (+/-): 25.5685 % / 45.4432 % ||T1||/||T2|| : 0.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.532490 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.514366 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.232275 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.499010 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.316578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.107682 Printed all double excitations greater than 0.168537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0844 % Double Excitation Contribution (+/-): 0.0885 % / 99.8271 % ||T1||/||T2|| : 0.0291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.020542 | | 4 2 | 1 1 | 5 | | 0.020542 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.486904 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.486904 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.486904 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.486904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.005810 Printed all double excitations greater than 0.199916 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2679931547 7.2924646991 2 0.3329374552 9.0596890125 3 0.3439587875 9.3595947179 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.705140378172956 @@ 4 2 -108.640196077661074 @@ 4 3 -108.629174745446832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496334 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496329 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496335 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 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 : 9.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1295 % Double Excitation Contribution : 98.8705 % ||T1||/||T2|| : 0.1069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.074087 | | 3 2 | 1 1 | 3 | | 0.074087 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.232903 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.461457 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.453268 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.453267 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.461455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.021255 Printed all double excitations greater than 0.198867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.009460 | | 3 2 | 1 1 | 3 | | -0.009460 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.486947 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.504438 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.504438 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.486947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.002739 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1964087348 5.3445535441 2 0.2583209916 7.0292717532 3 0.3628330233 9.8731887997 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.776724798132420 @@ 4 2 -108.714812541257373 @@ 4 3 -108.610300509655048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0751 % Double Excitation Contribution (+/-): 0.0431 % / 99.8818 % ||T1||/||T2|| : 0.0274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.018907 | | 3 2 | 1 1 | 3 | | 0.018906 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.490137 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489285 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489286 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.490138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.005482 Printed all double excitations greater than 0.199925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2384 % Double Excitation Contribution (+/-): 0.0991 % / 99.6625 % ||T1||/||T2|| : 0.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.034439 | | 3 2 | 1 1 | 3 | | 0.034439 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489740 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489639 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.489635 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.489737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.009766 Printed all double excitations greater than 0.199761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2981 % Double Excitation Contribution (+/-): 11.3043 % / 86.3977 % ||T1||/||T2|| : 0.1534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.105388 | | 3 2 | 1 1 | 3 | | -0.105387 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.290191 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.405145 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | 0.228931 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.205292 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.411903 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.411882 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | -0.228898 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.205341 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.405173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.030319 Printed all double excitations greater than 0.197689 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2005030809 5.4559663692 2 0.2699952070 7.3469433122 3 0.5974701019 16.2579884981 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.772630452021005 @@ 5 2 -108.703138325915262 @@ 5 3 -108.375663430957033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0219 % Double Excitation Contribution : 4.9781 % ||T1||/||T2|| : 4.3690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.686092 | | 7 3 | 1 1 | 16 | | -0.686092 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.101567 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.101567 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.068189 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.068189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194958 Printed all double excitations greater than 0.044623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9799 % Double Excitation Contribution : 5.0201 % ||T1||/||T2|| : 4.3497 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 | | 0.749450 | | 6 2 | 1 1 | 13 | | -0.434797 | | 7 3 | 1 1 | 16 | | -0.434797 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | 0.049345 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.087744 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046248 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.058864 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.058864 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046248 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046708 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.046708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194915 Printed all double excitations greater than 0.044811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3083 % Double Excitation Contribution : 17.6917 % ||T1||/||T2|| : 2.1569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.453269 | | 5 1 | 1 2 | 7 | | 0.531073 | | 6 2 | 1 1 | 13 | | 0.380807 | | 7 3 | 1 1 | 16 | | 0.380807 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.186729 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.139054 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.139054 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.192459 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.192459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.181448 Printed all double excitations greater than 0.084123 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0016750851 -0.0455813830 2 0.1022449422 2.7822264051 3 0.2349456967 6.3931976227 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.974808617957777 @@ 5 2 -108.870888590728327 @@ 5 3 -108.738187836156342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5391 % Double Excitation Contribution (+/-): 0.1238 % / 0.3371 % ||T1||/||T2|| : 14.6961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.690829 | | 7 3 | 1 1 | 16 | | 0.690829 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.002719 | | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004502 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006023 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002892 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002892 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004502 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006023 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006005 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006005 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.002764 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010412 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004013 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010412 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004013 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004680 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002771 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003596 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006018 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004263 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.003254 | | 7 2 3 2 | 3 1 1 1 | 18 11 | (+) 248 | 0.003590 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.005363 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004752 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003714 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003896 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003107 | | 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004051 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003254 | | 5 3 1 3 | 3 2 2 1 | 9 14 | (+) 308 | 0.003590 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007514 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.004752 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.002919 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.005363 | | 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006443 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004680 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002771 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003596 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006018 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004263 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010555 | | 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004051 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003716 | | 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006443 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005961 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005961 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003714 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003896 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003107 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007905 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003703 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003972 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003972 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007225 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011313 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011313 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003505 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.002775 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003172 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006273 | | 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003097 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009214 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006412 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004022 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003848 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012120 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011721 | | 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | 0.002829 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004774 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012120 | | 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003094 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.007820 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004382 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007905 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011313 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003703 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003972 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007225 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011313 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003505 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.002775 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003972 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003172 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006273 | | 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003097 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009214 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004022 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006412 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012120 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011721 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003848 | | 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | 0.002829 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012120 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007820 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004774 | | 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003094 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004382 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007514 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.002919 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003716 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199539 Printed all double excitations greater than 0.002716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4191 % Double Excitation Contribution (+/-): 0.0666 % / 0.5143 % ||T1||/||T2|| : 13.0819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.701267 | | 7 3 | 1 1 | 16 | | 0.701267 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.024714 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.024714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1525 % Double Excitation Contribution (+/-): 0.1087 % / 0.7387 % ||T1||/||T2|| : 10.8166 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 | | 0.971604 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.029590 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.029590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018412 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1861756439 5.0660969775 2 0.3024421436 8.2298693708 3 0.5427572356 14.7691756705 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.786957888974271 @@ 6 2 -108.670691389304167 @@ 6 3 -108.430376297310985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4165 % Double Excitation Contribution : 5.5835 % ||T1||/||T2|| : 4.1121 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 | | 0.965535 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073482 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.121537 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.054350 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.063337 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194336 Printed all double excitations greater than 0.047259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9749 % Double Excitation Contribution : 4.0251 % ||T1||/||T2|| : 4.8831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.972650 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.048064 | | 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.040902 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.054469 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.059993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.4461 % Double Excitation Contribution : 48.5539 % ||T1||/||T2|| : 1.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.695092 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.520817 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.190679 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.339464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.143452 Printed all double excitations greater than 0.139361 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1355304915 3.6879722766 2 0.2486889172 6.7671696750 3 0.5677396786 15.4489825251 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.837603041397273 @@ 6 2 -108.724444615695035 @@ 6 3 -108.405393854325993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9908 % Double Excitation Contribution (+/-): 0.1062 % / 0.9030 % ||T1||/||T2|| : 9.9037 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 | | 0.981015 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022331 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.026771 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.029935 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.036800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1257 % Double Excitation Contribution (+/-): 0.0805 % / 0.7937 % ||T1||/||T2|| : 10.6481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.981225 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024079 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.022084 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.022890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0070 % Double Excitation Contribution (+/-): 0.1223 % / 12.8708 % ||T1||/||T2|| : 2.5877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.918705 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.081876 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.101212 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.133441 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.097985 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.259075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.186555 Printed all double excitations greater than 0.072092 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1861756439 5.0660969775 2 0.3024421436 8.2298693708 3 0.5427572356 14.7691756705 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.786957888974271 @@ 7 2 -108.670691389304181 @@ 7 3 -108.430376297310985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4165 % Double Excitation Contribution : 5.5835 % ||T1||/||T2|| : 4.1121 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 | | 0.965535 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073482 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.063337 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.054350 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.121537 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194336 Printed all double excitations greater than 0.047259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9749 % Double Excitation Contribution : 4.0251 % ||T1||/||T2|| : 4.8831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.972650 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.048064 | | 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.040902 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.054469 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.059993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.4461 % Double Excitation Contribution : 48.5539 % ||T1||/||T2|| : 1.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.695092 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.190679 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.520817 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.339464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.143452 Printed all double excitations greater than 0.139361 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1355304915 3.6879722766 2 0.2486889172 6.7671696750 3 0.5677396786 15.4489825251 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.837603041397273 @@ 7 2 -108.724444615695035 @@ 7 3 -108.405393854325993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9908 % Double Excitation Contribution (+/-): 0.1062 % / 0.9030 % ||T1||/||T2|| : 9.9037 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 | | 0.981015 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022331 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.036800 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.029935 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.026771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1257 % Double Excitation Contribution (+/-): 0.0805 % / 0.7937 % ||T1||/||T2|| : 10.6481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.981225 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024079 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.022084 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.022890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0070 % Double Excitation Contribution (+/-): 0.1223 % / 12.8708 % ||T1||/||T2|| : 2.5877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.918705 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.081876 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.133441 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.101212 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.097985 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.259075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.186555 Printed all double excitations greater than 0.072092 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1773723730 4.8265477894 2 0.2005026125 5.4559536244 3 0.8794787757 23.9318348709 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.795761159924822 @@ 8 2 -108.772630920384344 @@ 8 3 -108.093654757175827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7405 % Double Excitation Contribution : 3.2595 % ||T1||/||T2|| : 5.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.692216 | | 7 2 | 1 1 | 3 | | -0.692216 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.049272 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.044265 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.044265 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.049272 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036749 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.041756 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.041756 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196713 Printed all double excitations greater than 0.036108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0218 % Double Excitation Contribution : 4.9782 % ||T1||/||T2|| : 4.3689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.686092 | | 7 2 | 1 1 | 3 | | 0.686092 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.052204 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.055611 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.055611 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.052204 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.068191 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.068191 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.052557 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.052557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.194958 Printed all double excitations greater than 0.044624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5373 % Double Excitation Contribution : 99.4627 % ||T1||/||T2|| : 0.0735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 8 1 | 1 2 | 2 | | 0.066921 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.644666 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.644707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.014660 Printed all double excitations greater than 0.199462 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1022444139 2.7822120294 2 0.1449314646 3.9437857665 3 0.7136611920 19.4197088915 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.870889119024781 @@ 8 2 -108.828202068337475 @@ 8 3 -108.259472340894405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4190 % Double Excitation Contribution (+/-): 0.0666 % / 0.5144 % ||T1||/||T2|| : 13.0817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.701267 | | 7 2 | 1 1 | 3 | | 0.701267 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017284 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.017284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0087 % Double Excitation Contribution (+/-): 0.0790 % / 0.9124 % ||T1||/||T2|| : 9.9938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700511 | | 7 2 | 1 1 | 3 | | -0.700511 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.022332 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.022332 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.032985 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.032985 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.020363 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.020363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5462 % Double Excitation Contribution (+/-): 0.6904 % / 97.7635 % ||T1||/||T2|| : 0.1253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.032927 | | 8 1 | 1 2 | 2 | | -0.116947 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.681005 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.681005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.024869 Printed all double excitations greater than 0.198448 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -108.9731335329050665 Iter. 1: Coupled cluster CC3 energy : -109.0518365106745904 Iter. 2: Coupled cluster CC3 energy : -109.0210684850451202 Iter. 3: Coupled cluster CC3 energy : -109.0235186512478265 Iter. 4: Coupled cluster CC3 energy : -109.0266692774005435 Iter. 5: Coupled cluster CC3 energy : -109.0283127869140998 Iter. 6: Coupled cluster CC3 energy : -109.0301190242727927 Iter. 7: Coupled cluster CC3 energy : -109.0307562510726456 Iter. 8: Coupled cluster CC3 energy : -109.0308358335691707 Iter. 9: Coupled cluster CC3 energy : -109.0308370854344133 Iter. 10: Coupled cluster CC3 energy : -109.0308375889748191 Iter. 11: Coupled cluster CC3 energy : -109.0308395534775201 Iter. 12: Coupled cluster CC3 energy : -109.0308393533398288 Iter. 13: Coupled cluster CC3 energy : -109.0308399927361336 Iter. 14: Coupled cluster CC3 energy : -109.0308407852712946 Iter. 15: Coupled cluster CC3 energy : -109.0308411732034131 Iter. 16: Coupled cluster CC3 energy : -109.0308413653356325 Iter. 17: Coupled cluster CC3 energy : -109.0308413905900977 Iter. 18: Coupled cluster CC3 energy : -109.0308413756817174 Iter. 19: Coupled cluster CC3 energy : -109.0308413867695236 Iter. 20: Coupled cluster CC3 energy : -109.0308413880444789 CC3 energy converged to within 0.10D-07 is -109.030841388044 Final 2-norm of the CC vector function: 8.15264818D-09 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4882691073 Total RSTAR energy: -108.9731335329 Total CC3 energy: -109.0308413880 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.332939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1538270499 4.1858469576 2 0.2376149050 6.4658304732 3 0.2874559591 7.8220745464 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.877014338112787 @@ 1 2 -108.793226483071749 @@ 1 3 -108.743385428948287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4161 % Double Excitation Contribution : 99.5839 % ||T1||/||T2|| : 0.0646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.043771 | | 3 3 | 1 1 | 13 | | 0.043771 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410553 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.241381 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410553 | | 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.207312 | | 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.207312 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.682377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.012901 Printed all double excitations greater than 0.199583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4658 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 | 13 13 | 511 | -0.285722 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571439 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285722 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285720 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571440 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 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 : 7.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8086 % Double Excitation Contribution : 99.1914 % ||T1||/||T2|| : 0.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.062246 | | 3 3 | 1 1 | 13 | | 0.062246 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.216633 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.216633 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.546355 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.546354 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.203209 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.203209 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.296212 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.296212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.017984 Printed all double excitations greater than 0.199190 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= 0.287456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155183 4.222731 2 0.238813 6.498421 3 0.289095 7.866687 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= 0.289095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155134 4.221402 2 0.238770 6.497257 3 0.289040 7.865183 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.741801234692915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4205 % Double Excitation Contribution : 99.5795 % ||T1||/||T2|| : 0.0650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.044046 | | 3 3 | 1 1 | 13 | | 0.044046 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410634 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.241342 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410634 | | 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.206978 | | 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.206978 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.682503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.012969 Printed all double excitations greater than 0.199579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4973 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 | 13 13 | 511 | -0.285729 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571448 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285729 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285725 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571445 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 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 : 7.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8366 % Double Excitation Contribution : 99.1634 % ||T1||/||T2|| : 0.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.063343 | | 3 3 | 1 1 | 13 | | 0.063343 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.217718 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.217718 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.549362 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.549362 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.201919 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.201919 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.290461 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.290461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.018293 Printed all double excitations greater than 0.199162 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= 0.238770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156578 4.260705 2 0.240051 6.532120 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= 0.240051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156541 4.259704 2 0.240019 6.531241 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 -108.790822697137443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4252 % Double Excitation Contribution : 99.5748 % ||T1||/||T2|| : 0.0653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.044339 | | 3 3 | 1 1 | 13 | | 0.044339 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410758 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.241288 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410758 | | 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.206564 | | 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.206564 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.682640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.013042 Printed all double excitations greater than 0.199574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5312 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 | 13 13 | 511 | -0.285736 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571458 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285736 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285730 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571453 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 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= 0.156541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158816 4.321606 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158755 4.319930 Converged root to diff. 0.000062 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.872086870735075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4330 % Double Excitation Contribution : 99.5670 % ||T1||/||T2|| : 0.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.044798 | | 3 3 | 1 1 | 13 | | 0.044798 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410984 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.241185 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410984 | | 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.205887 | | 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.205887 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.682840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.013161 Printed all double excitations greater than 0.199567 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.384784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1558474548 4.2408249714 2 0.2834876178 7.7140904859 3 0.3322581287 9.0412035980 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.874993933219187 @@ 1 2 -108.747353770274117 @@ 1 3 -108.698583259305082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0869 % Double Excitation Contribution (+/-): 0.0444 % / 99.8687 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.020545 | | 3 3 | 1 1 | 13 | | 0.020545 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.005897 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3378 % Double Excitation Contribution (+/-): 0.3064 % / 96.3558 % ||T1||/||T2|| : 0.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.177368 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.684781 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.684781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.036540 Printed all double excitations greater than 0.196634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6770 % Double Excitation Contribution (+/-): 16.4807 % / 82.8424 % ||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 2 | 1 1 | 11 | | 0.056912 | | 3 3 | 1 1 | 13 | | -0.056912 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.280446 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.230030 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.280446 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.230030 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.840243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.016456 Printed all double excitations greater than 0.199322 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= 0.332258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157425 4.283762 2 0.285414 7.766518 3 0.334333 9.097667 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= 0.334333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157364 4.282085 2 0.285341 7.764516 3 0.334252 9.095458 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.696589454983581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0868 % Double Excitation Contribution (+/-): 0.0443 % / 99.8689 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.020525 | | 3 3 | 1 1 | 13 | | 0.020525 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.005892 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3177 % Double Excitation Contribution (+/-): 0.2948 % / 96.3874 % ||T1||/||T2|| : 0.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.176793 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.684900 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.684900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.036429 Printed all double excitations greater than 0.196654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7018 % Double Excitation Contribution (+/-): 16.4515 % / 82.8467 % ||T1||/||T2|| : 0.0841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.057979 | | 3 3 | 1 1 | 13 | | -0.057979 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.280152 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.229993 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.280152 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.229993 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.840365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.016755 Printed all double excitations greater than 0.199297 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= 0.285341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158782 4.320684 2 0.287062 7.811364 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= 0.287062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158733 4.319343 2 0.287004 7.809769 Converged root to diff. 0.000059 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.743837635417179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0866 % Double Excitation Contribution (+/-): 0.0442 % / 99.8692 % ||T1||/||T2|| : 0.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.020499 | | 3 3 | 1 1 | 13 | | 0.020499 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.005885 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3058 % Double Excitation Contribution (+/-): 0.2846 % / 96.4096 % ||T1||/||T2|| : 0.1849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.176447 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.684983 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.684983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.036363 Printed all double excitations greater than 0.196666 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162220 4.414237 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162129 4.411754 Converged root to diff. 0.000091 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.868712389431508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0861 % Double Excitation Contribution (+/-): 0.0440 % / 99.8699 % ||T1||/||T2|| : 0.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.020441 | | 3 3 | 1 1 | 13 | | 0.020441 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.005870 Printed all double excitations greater than 0.199914 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.402526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2495394003 6.7903124974 2 0.2977934171 8.1033710891 3 0.3451663294 9.3924536049 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.781301987733556 @@ 2 2 -108.733047970901481 @@ 2 3 -108.685675058670483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6179 % Double Excitation Contribution : 94.3821 % ||T1||/||T2|| : 0.2440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.062052 | | 6 5 | 1 1 | 11 | | -0.226440 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.733514 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.243308 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.551610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.047404 Printed all double excitations greater than 0.194301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0059 % Double Excitation Contribution : 99.9941 % ||T1||/||T2|| : 0.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.005415 | | 4 3 | 1 1 | 10 | | -0.005415 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.488359 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.488359 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.488359 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.488359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5162 % Double Excitation Contribution : 99.4838 % ||T1||/||T2|| : 0.0720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.024423 | | 6 5 | 1 1 | 11 | | -0.065835 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.430803 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.828119 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.222817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.014369 Printed all double excitations greater than 0.199483 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= 0.345166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251987 6.856913 2 0.300106 8.166294 3 0.347592 9.458454 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= 0.347592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251887 6.854184 2 0.300010 8.163701 3 0.347492 9.455733 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= 0.347492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251891 6.854308 2 0.300014 8.163808 3 0.347496 9.455845 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 -108.683345485847695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7544 % Double Excitation Contribution : 94.2456 % ||T1||/||T2|| : 0.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.062547 | | 6 5 | 1 1 | 11 | | -0.229279 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.733240 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.242472 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.551158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.047977 Printed all double excitations greater than 0.194160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0058 % Double Excitation Contribution : 99.9942 % ||T1||/||T2|| : 0.0076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.005380 | | 4 3 | 1 1 | 10 | | -0.005380 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.488062 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.488062 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.488062 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.488062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5397 % Double Excitation Contribution : 99.4603 % ||T1||/||T2|| : 0.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.024484 | | 6 5 | 1 1 | 11 | | -0.067546 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.429301 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.828291 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.223970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.014692 Printed all double excitations greater than 0.199460 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= 0.300014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253819 6.906757 2 0.301840 8.213476 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= 0.301840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253747 6.904812 2 0.301771 8.211598 Converged root to diff. 0.000069 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.729070697531313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8622 % Double Excitation Contribution : 94.1378 % ||T1||/||T2|| : 0.2495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.062943 | | 6 5 | 1 1 | 11 | | -0.231495 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.732996 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.241863 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.550794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.048424 Printed all double excitations greater than 0.194049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0058 % Double Excitation Contribution : 99.9942 % ||T1||/||T2|| : 0.0076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.005368 | | 4 3 | 1 1 | 10 | | -0.005368 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.487829 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.487829 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.487829 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.487829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255614 6.955605 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255544 6.953704 Converged root to diff. 0.000070 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.775297453283670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9645 % Double Excitation Contribution : 94.0355 % ||T1||/||T2|| : 0.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.063325 | | 6 5 | 1 1 | 11 | | -0.233576 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.732806 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.241261 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.550400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.048845 Printed all double excitations greater than 0.193944 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.337169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1968012528 5.3552345038 2 0.2670550286 7.2669369881 3 0.2878687639 7.8333075372 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.834040135211666 @@ 2 2 -108.763786359455850 @@ 2 3 -108.742972624120597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1925 % Double Excitation Contribution (+/-): 2.1793 % / 96.6282 % ||T1||/||T2|| : 0.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.081646 | | 6 5 | 1 1 | 11 | | -0.068327 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244617 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.654635 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.654634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.021840 Printed all double excitations greater than 0.198804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6003 % Double Excitation Contribution (+/-): 32.8137 % / 54.5860 % ||T1||/||T2|| : 0.3797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | -0.350090 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.235119 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.565955 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.592028 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.342475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.070994 Printed all double excitations greater than 0.186976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0689 % Double Excitation Contribution (+/-): 0.0909 % / 99.8403 % ||T1||/||T2|| : 0.0262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.018554 | | 4 3 | 1 1 | 10 | | -0.018554 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492604 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.492604 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.492604 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.492604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.005248 Printed all double excitations greater than 0.199931 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= 0.287869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198838 5.410649 2 0.269443 7.331910 3 0.289905 7.888711 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= 0.289905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198754 5.408384 2 0.269346 7.329283 3 0.289823 7.886476 Converged root to diff. 0.000082 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.741018728781896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1471 % Double Excitation Contribution (+/-): 2.1950 % / 96.6579 % ||T1||/||T2|| : 0.1077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.082076 | | 6 5 | 1 1 | 11 | | -0.064386 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244407 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.654711 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.654489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.021421 Printed all double excitations greater than 0.198850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8843 % Double Excitation Contribution (+/-): 32.6765 % / 54.4391 % ||T1||/||T2|| : 0.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | -0.354029 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.235298 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.564801 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.591030 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.341849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.071789 Printed all double excitations greater than 0.186672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0690 % Double Excitation Contribution (+/-): 0.0907 % / 99.8403 % ||T1||/||T2|| : 0.0263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.018575 | | 4 3 | 1 1 | 10 | | -0.018575 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492539 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.492539 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.492539 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.492539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.005254 Printed all double excitations greater than 0.199931 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= 0.269346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199577 5.430765 2 0.270307 7.355426 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= 0.270307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199538 5.429712 2 0.270263 7.354243 Converged root to diff. 0.000043 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.760577923445709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1317 % Double Excitation Contribution (+/-): 2.2017 % / 96.6666 % ||T1||/||T2|| : 0.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.082271 | | 6 5 | 1 1 | 11 | | -0.062926 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244349 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.654728 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.654419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.021276 Printed all double excitations greater than 0.198865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9960 % Double Excitation Contribution (+/-): 32.6218 % / 54.3822 % ||T1||/||T2|| : 0.3865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | -0.355566 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.235396 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.564340 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.590629 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.341616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.072100 Printed all double excitations greater than 0.186552 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202256 5.503663 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202154 5.500886 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202158 5.500991 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.828683672226717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0809 % Double Excitation Contribution (+/-): 2.2215 % / 96.6976 % ||T1||/||T2|| : 0.1045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.082847 | | 6 5 | 1 1 | 11 | | -0.057931 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244065 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.654849 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.654126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.020793 Printed all double excitations greater than 0.198916 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.402526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2495394003 6.7903124974 2 0.2977934171 8.1033710891 3 0.3451663294 9.3924536050 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.781301987732235 @@ 3 2 -108.733047970900586 @@ 3 3 -108.685675058669148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6179 % Double Excitation Contribution : 94.3821 % ||T1||/||T2|| : 0.2440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.062052 | | 7 5 | 1 1 | 11 | | -0.226440 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.243308 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.733514 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.551610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.047404 Printed all double excitations greater than 0.194301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0059 % Double Excitation Contribution : 99.9941 % ||T1||/||T2|| : 0.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | 0.005415 | | 4 2 | 1 1 | 5 | | -0.005415 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.488359 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.488359 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.488359 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.488359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5162 % Double Excitation Contribution : 99.4838 % ||T1||/||T2|| : 0.0720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.024423 | | 7 5 | 1 1 | 11 | | -0.065835 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.430803 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.222817 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.828119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.014369 Printed all double excitations greater than 0.199483 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= 0.345166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251987 6.856913 2 0.300106 8.166294 3 0.347592 9.458454 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= 0.347592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251887 6.854184 2 0.300010 8.163701 3 0.347492 9.455733 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= 0.347492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251891 6.854308 2 0.300014 8.163808 3 0.347496 9.455845 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.683345485847695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7544 % Double Excitation Contribution : 94.2456 % ||T1||/||T2|| : 0.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.062547 | | 7 5 | 1 1 | 11 | | -0.229279 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.242472 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.733240 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.551158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.047977 Printed all double excitations greater than 0.194160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0058 % Double Excitation Contribution : 99.9942 % ||T1||/||T2|| : 0.0076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | 0.005380 | | 4 2 | 1 1 | 5 | | -0.005380 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.488062 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.488062 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.488062 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.488062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5397 % Double Excitation Contribution : 99.4603 % ||T1||/||T2|| : 0.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.024484 | | 7 5 | 1 1 | 11 | | -0.067546 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.429301 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.223970 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.828291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.014692 Printed all double excitations greater than 0.199460 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= 0.300014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253819 6.906757 2 0.301840 8.213476 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= 0.301840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253747 6.904812 2 0.301771 8.211598 Converged root to diff. 0.000069 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.729070697531284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8622 % Double Excitation Contribution : 94.1378 % ||T1||/||T2|| : 0.2495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.062943 | | 7 5 | 1 1 | 11 | | -0.231495 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.241863 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.732996 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.550794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.048424 Printed all double excitations greater than 0.194049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0058 % Double Excitation Contribution : 99.9942 % ||T1||/||T2|| : 0.0076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | 0.005368 | | 4 2 | 1 1 | 5 | | -0.005368 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.487829 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.487829 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.487829 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.487829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255614 6.955605 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255544 6.953704 Converged root to diff. 0.000070 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.775297453283670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9645 % Double Excitation Contribution : 94.0355 % ||T1||/||T2|| : 0.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.063325 | | 7 5 | 1 1 | 11 | | -0.233576 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.241261 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.732806 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.550400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.048845 Printed all double excitations greater than 0.193944 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.337169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1968012528 5.3552345041 2 0.2670550286 7.2669369891 3 0.2878687639 7.8333075376 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.834040135200524 @@ 3 2 -108.763786359419683 @@ 3 3 -108.742972624106571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1925 % Double Excitation Contribution (+/-): 2.1793 % / 96.6282 % ||T1||/||T2|| : 0.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.081646 | | 7 5 | 1 1 | 11 | | -0.068327 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244617 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.654635 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.654634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.021840 Printed all double excitations greater than 0.198804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6003 % Double Excitation Contribution (+/-): 32.8137 % / 54.5860 % ||T1||/||T2|| : 0.3797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.350090 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.592028 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.235119 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.565955 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.342475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.070994 Printed all double excitations greater than 0.186976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0689 % Double Excitation Contribution (+/-): 0.0909 % / 99.8403 % ||T1||/||T2|| : 0.0262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.018554 | | 4 2 | 1 1 | 5 | | 0.018554 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492604 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.492604 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.492604 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.492604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.005248 Printed all double excitations greater than 0.199931 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= 0.287869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198838 5.410649 2 0.269443 7.331910 3 0.289905 7.888711 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= 0.289905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198754 5.408384 2 0.269346 7.329283 3 0.289823 7.886476 Converged root to diff. 0.000082 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.741018728781839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1471 % Double Excitation Contribution (+/-): 2.1950 % / 96.6579 % ||T1||/||T2|| : 0.1077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.082076 | | 7 5 | 1 1 | 11 | | -0.064386 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244407 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.654711 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.654489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.021421 Printed all double excitations greater than 0.198850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8843 % Double Excitation Contribution (+/-): 32.6765 % / 54.4391 % ||T1||/||T2|| : 0.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.354029 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.591030 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.235298 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.564801 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.341849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.071789 Printed all double excitations greater than 0.186672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0690 % Double Excitation Contribution (+/-): 0.0907 % / 99.8403 % ||T1||/||T2|| : 0.0263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.018575 | | 4 2 | 1 1 | 5 | | 0.018575 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492539 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.492539 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.492539 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.492539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.005254 Printed all double excitations greater than 0.199931 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= 0.269346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199577 5.430765 2 0.270307 7.355426 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= 0.270307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199538 5.429712 2 0.270263 7.354243 Converged root to diff. 0.000043 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.760577923445751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1317 % Double Excitation Contribution (+/-): 2.2017 % / 96.6666 % ||T1||/||T2|| : 0.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.082271 | | 7 5 | 1 1 | 11 | | -0.062926 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244349 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.654728 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.654419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.021276 Printed all double excitations greater than 0.198865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9960 % Double Excitation Contribution (+/-): 32.6218 % / 54.3822 % ||T1||/||T2|| : 0.3865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.355566 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.590629 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.235396 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.564340 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.341616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.072100 Printed all double excitations greater than 0.186552 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202256 5.503663 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202154 5.500886 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202158 5.500991 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.828683672226717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0809 % Double Excitation Contribution (+/-): 2.2215 % / 96.6976 % ||T1||/||T2|| : 0.1045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.082847 | | 7 5 | 1 1 | 11 | | -0.057931 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244065 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.654849 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.654126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.020793 Printed all double excitations greater than 0.198916 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.343959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2373186218 6.4577681992 2 0.2870469929 7.8109460088 3 0.3025933232 8.2339831770 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.793522766201008 @@ 4 2 -108.743794395193802 @@ 4 3 -108.728248064844038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496040 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496042 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496042 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 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 : 7.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4293 % Double Excitation Contribution : 99.5707 % ||T1||/||T2|| : 0.0657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.045353 | | 3 2 | 1 1 | 3 | | 0.045354 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.297885 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.617047 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.617046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.013105 Printed all double excitations greater than 0.199570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2603 % Double Excitation Contribution : 99.7397 % ||T1||/||T2|| : 0.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.035486 | | 3 2 | 1 1 | 3 | | -0.035486 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.205847 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.655304 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.655303 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.205848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.010204 Printed all double excitations greater than 0.199740 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= 0.302593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238417 6.487668 2 0.288561 7.852138 3 0.303848 8.268138 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= 0.303848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238384 6.486770 2 0.288517 7.850939 3 0.303811 8.267106 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.727030819724419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496045 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496046 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496046 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 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 : 7.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4431 % Double Excitation Contribution : 99.5569 % ||T1||/||T2|| : 0.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.046091 | | 3 2 | 1 1 | 3 | | 0.046091 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.296289 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.615485 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.615485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.013313 Printed all double excitations greater than 0.199556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2575 % Double Excitation Contribution : 99.7425 % ||T1||/||T2|| : 0.0508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.035298 | | 3 2 | 1 1 | 3 | | -0.035298 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.211420 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.653992 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.653991 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.211421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.010149 Printed all double excitations greater than 0.199742 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= 0.288517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238784 6.497642 2 0.289056 7.865608 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= 0.289056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238770 6.497260 2 0.289037 7.865103 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.741804160652833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496048 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496049 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496049 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 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 : 7.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4476 % Double Excitation Contribution : 99.5524 % ||T1||/||T2|| : 0.0671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.046329 | | 3 2 | 1 1 | 3 | | 0.046329 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.295128 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.615291 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.615291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.013380 Printed all double excitations greater than 0.199552 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240050 6.532083 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240017 6.531208 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 -108.790823910895242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496053 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496054 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496054 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 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: 1489 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.362833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1565146592 4.2589805262 2 0.2089840687 5.6867457865 3 0.3237715152 8.8102710969 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.874326728837673 @@ 4 2 -108.821857319369144 @@ 4 3 -108.707069872825215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0870 % Double Excitation Contribution (+/-): 0.0443 % / 99.8687 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.020548 | | 3 2 | 1 1 | 3 | | 0.020548 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.492078 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.483168 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.483168 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.492078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.005898 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2291 % Double Excitation Contribution (+/-): 0.1646 % / 99.6064 % ||T1||/||T2|| : 0.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.033762 | | 3 2 | 1 1 | 3 | | 0.033762 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.507869 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.461597 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.461597 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.507869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.009572 Printed all double excitations greater than 0.199771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0159 % Double Excitation Contribution (+/-): 11.7938 % / 87.1903 % ||T1||/||T2|| : 0.1013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.069613 | | 3 2 | 1 1 | 3 | | -0.069612 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.382807 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.351843 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | 0.236174 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.205902 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.426007 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.426012 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | -0.236177 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.205906 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.351849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.020158 Printed all double excitations greater than 0.198982 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= 0.323772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157674 4.290536 2 0.210411 5.725571 3 0.325183 8.848685 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= 0.325183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157633 4.289405 2 0.210361 5.724208 3 0.325132 8.847292 Converged root to diff. 0.000051 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.705709379552133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0868 % Double Excitation Contribution (+/-): 0.0443 % / 99.8690 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.020522 | | 3 2 | 1 1 | 3 | | 0.020522 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.492074 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.483201 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.483201 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.492074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.005891 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2291 % Double Excitation Contribution (+/-): 0.1621 % / 99.6088 % ||T1||/||T2|| : 0.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.033764 | | 3 2 | 1 1 | 3 | | 0.033764 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.507448 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.462223 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.462223 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.507448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.009573 Printed all double excitations greater than 0.199771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0386 % Double Excitation Contribution (+/-): 11.7887 % / 87.1727 % ||T1||/||T2|| : 0.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.070407 | | 3 2 | 1 1 | 3 | | -0.070407 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.380113 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.353311 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | 0.236085 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.206202 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.425815 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.425820 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | -0.236088 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.206205 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.353316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.020382 Printed all double excitations greater than 0.198959 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= 0.210361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160856 4.377105 2 0.214292 5.831176 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= 0.214292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160749 4.374202 2 0.214164 5.827692 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= 0.214164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160752 4.374297 2 0.214168 5.827805 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.816673498994817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0863 % Double Excitation Contribution (+/-): 0.0441 % / 99.8696 % ||T1||/||T2|| : 0.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.020462 | | 3 2 | 1 1 | 3 | | 0.020462 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491925 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.483436 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.483436 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.005876 Printed all double excitations greater than 0.199914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2298 % Double Excitation Contribution (+/-): 0.1553 % / 99.6149 % ||T1||/||T2|| : 0.0480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.033811 | | 3 2 | 1 1 | 3 | | 0.033811 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.506269 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.463972 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.463972 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.506269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.009587 Printed all double excitations greater than 0.199770 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162168 4.412822 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162131 4.411813 Converged root to diff. 0.000037 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.868710224749151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0862 % Double Excitation Contribution (+/-): 0.0440 % / 99.8698 % ||T1||/||T2|| : 0.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.020446 | | 3 2 | 1 1 | 3 | | 0.020446 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491872 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.483520 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.483520 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.005872 Printed all double excitations greater than 0.199914 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.597470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0170094961 -0.4628519348 2 0.0886810681 2.4131346154 3 0.3612190900 9.8292714410 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.047850884189970 @@ 5 2 -108.942160319974946 @@ 5 3 -108.669622298079531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9217 % Double Excitation Contribution : 3.0783 % ||T1||/||T2|| : 5.6112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.683251 | | 7 3 | 1 1 | 16 | | -0.683251 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.035416 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040133 | | 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.046229 | | 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.046229 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.040133 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.035416 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.060511 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.060511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0659 % Double Excitation Contribution : 2.9341 % ||T1||/||T2|| : 5.7517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.696133 | | 7 3 | 1 1 | 16 | | -0.696133 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038758 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038758 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.077269 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.077269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9548 % Double Excitation Contribution : 7.0452 % ||T1||/||T2|| : 3.6324 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 | | 0.939118 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.060346 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.128787 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.059005 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.059749 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.059749 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.059005 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.079158 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.079158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.192826 Printed all double excitations greater than 0.053085 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= 0.361219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102612 2.792223 2 0.124654 3.392007 3 0.396063 10.777434 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= 0.396063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090277 2.456575 2 0.120504 3.279094 3 0.391302 10.647874 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= 0.391302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092042 2.504599 2 0.121090 3.295018 3 0.391960 10.665769 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= 0.391960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091801 2.498020 2 0.121012 3.292891 3 0.391871 10.663348 Converged root to diff. 0.000089 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.638970554242803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0618 % Double Excitation Contribution : 2.9382 % ||T1||/||T2|| : 5.7475 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 | | 0.290361 | | 6 2 | 1 1 | 13 | | -0.660367 | | 7 3 | 1 1 | 16 | | -0.660367 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036693 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036693 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063879 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8908 % Double Excitation Contribution : 3.1092 % ||T1||/||T2|| : 5.5824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.695287 | | 7 3 | 1 1 | 16 | | -0.695287 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039366 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039366 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.077375 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.077375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.196866 Printed all double excitations greater than 0.035266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2850 % Double Excitation Contribution : 7.7150 % ||T1||/||T2|| : 3.4586 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 | | 0.910963 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.137127 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.065952 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.058615 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.058615 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.065952 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.089246 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.089246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.192130 Printed all double excitations greater than 0.055552 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= 0.121012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146842 3.995764 2 0.161229 4.387270 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= 0.161229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143746 3.911519 2 0.153813 4.185461 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= 0.153813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144332 3.927476 2 0.155236 4.224194 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= 0.155236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144221 3.924452 2 0.154963 4.216746 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= 0.154963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144242 3.925019 2 0.155008 4.217986 Converged root to diff. -0.000046 for root 2 in 6 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.875833256614413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7032 % Double Excitation Contribution : 3.2968 % ||T1||/||T2|| : 5.4160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.694407 | | 7 3 | 1 1 | 16 | | -0.694407 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039707 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040013 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040013 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039707 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.077044 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.077044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196676 Printed all double excitations greater than 0.036314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8756 % Double Excitation Contribution : 3.1244 % ||T1||/||T2|| : 5.5683 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 | | 0.420239 | | 6 2 | 1 1 | 13 | | -0.624602 | | 7 3 | 1 1 | 16 | | -0.624602 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.035949 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.046443 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.039005 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.039005 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063759 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196851 Printed all double excitations greater than 0.035352 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145078 3.947782 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145016 3.946077 Converged root to diff. 0.000063 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.885825735879010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6955 % Double Excitation Contribution : 3.3045 % ||T1||/||T2|| : 5.4095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.694371 | | 7 3 | 1 1 | 16 | | -0.694371 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039713 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040456 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040456 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039713 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.077028 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.077028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196668 Printed all double excitations greater than 0.036356 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.234946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0161510208 0.4394916334 2 0.0760781500 2.0701917704 3 0.2208807599 6.0104712223 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.014690367207606 @@ 5 2 -108.954763238016426 @@ 5 3 -108.809960628142065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4885 % Double Excitation Contribution (+/-): 0.1185 % / 0.3930 % ||T1||/||T2|| : 13.9459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.694954 | | 7 3 | 1 1 | 16 | | 0.694954 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014321 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5251 % Double Excitation Contribution (+/-): 0.0756 % / 0.3994 % ||T1||/||T2|| : 14.4759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.703246 | | 7 3 | 1 1 | 16 | | 0.703246 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014756 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1857 % Double Excitation Contribution (+/-): 0.0988 % / 0.7155 % ||T1||/||T2|| : 11.0368 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 | | 0.973681 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.018546 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.027141 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.027141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018047 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= 0.220881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.016120 0.438657 2 0.076845 2.091048 3 0.221231 6.020008 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= 0.221231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.016121 0.438687 2 0.076826 2.090546 3 0.221223 6.019775 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.809618711796503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4887 % Double Excitation Contribution (+/-): 0.1183 % / 0.3929 % ||T1||/||T2|| : 13.9498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.694890 | | 7 3 | 1 1 | 16 | | 0.694890 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014322 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5246 % Double Excitation Contribution (+/-): 0.0754 % / 0.4000 % ||T1||/||T2|| : 14.4693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.703234 | | 7 3 | 1 1 | 16 | | 0.703234 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014756 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1854 % Double Excitation Contribution (+/-): 0.0988 % / 0.7158 % ||T1||/||T2|| : 11.0348 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 | | 0.973625 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.018546 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.027161 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.027161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018050 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= 0.076826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.015865 0.431696 2 0.083728 2.278359 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= 0.083728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.015866 0.431741 2 0.083438 2.270467 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= 0.083438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.015866 0.431726 2 0.083450 2.270798 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.947391088552735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4916 % Double Excitation Contribution (+/-): 0.1169 % / 0.3915 % ||T1||/||T2|| : 13.9890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.694280 | | 7 3 | 1 1 | 16 | | 0.694280 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004161 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006206 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002904 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002904 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004161 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006206 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006215 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006215 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010082 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003983 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010082 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003983 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006078 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004703 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002872 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003704 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006324 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004636 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008749 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008068 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003872 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003832 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003172 | | 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004133 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003268 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008068 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008749 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006078 | | 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006490 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004703 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002872 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003704 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006324 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004636 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011356 | | 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004133 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003872 | | 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006490 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005748 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005748 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003872 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003832 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003172 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008156 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003959 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.004008 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004008 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007598 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011915 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011915 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003994 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.002954 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003313 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006354 | | 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003055 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008862 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006691 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004070 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003952 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012760 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014187 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002909 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004906 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012760 | | 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003166 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008112 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004589 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008156 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011915 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003959 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.004008 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007598 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011915 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003994 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.002954 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004008 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003313 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006354 | | 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003055 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008862 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004070 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006691 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012760 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014187 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002909 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003952 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012760 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008112 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004906 | | 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003166 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004589 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003268 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003872 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.002852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5205 % Double Excitation Contribution (+/-): 0.0736 % / 0.4059 % ||T1||/||T2|| : 14.4066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.703134 | | 7 3 | 1 1 | 16 | | 0.703134 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014746 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013849 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.015866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.015787 0.429599 Converged root to diff. 0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.015053918390322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4930 % Double Excitation Contribution (+/-): 0.1163 % / 0.3908 % ||T1||/||T2|| : 14.0082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.694035 | | 7 3 | 1 1 | 16 | | 0.694035 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004178 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006218 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002904 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002904 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004178 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006218 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006202 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006202 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010131 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004000 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010131 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004000 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.005975 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004702 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002870 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003699 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006319 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004609 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008737 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008058 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003867 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003833 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003170 | | 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004136 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003178 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008058 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008737 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005975 | | 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006500 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004702 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002870 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003699 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006319 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004609 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011308 | | 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004136 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003867 | | 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006500 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005757 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005757 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003867 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003833 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003170 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008165 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003950 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.004016 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004016 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007590 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011903 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011903 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003985 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.002946 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003312 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006367 | | 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003040 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008814 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006684 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004059 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003948 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012748 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014123 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002898 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004903 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012748 | | 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003163 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008104 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004587 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008165 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011903 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003950 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.004016 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007590 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011903 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003985 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.002946 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004016 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003312 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006367 | | 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003040 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008814 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004059 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006684 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012748 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014123 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002898 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003948 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012748 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008104 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004903 | | 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003163 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004587 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003178 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003867 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.002848 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.542757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1298197627 3.5325754404 2 0.2433798611 6.6227029084 3 0.4759586411 12.9514934503 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.901021625360130 @@ 6 2 -108.787461526978277 @@ 6 3 -108.554882746970350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4577 % Double Excitation Contribution : 3.5423 % ||T1||/||T2|| : 5.2183 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 | | 0.979705 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.068871 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.077509 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.044081 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.044888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196426 Printed all double excitations greater than 0.037642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6830 % Double Excitation Contribution : 3.3170 % ||T1||/||T2|| : 5.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.979206 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057575 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.061093 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.047877 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.038546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196655 Printed all double excitations greater than 0.036425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3414 % Double Excitation Contribution : 65.6586 % ||T1||/||T2|| : 0.7232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.571284 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.614090 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.250431 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.178975 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.384354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.117203 Printed all double excitations greater than 0.162060 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= 0.475959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136430 3.712452 2 0.249381 6.786012 3 0.480032 13.062339 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= 0.480032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136062 3.702424 2 0.249042 6.776786 3 0.479798 13.055963 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= 0.479798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136082 3.702979 2 0.249061 6.777300 3 0.479814 13.056413 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.551027041348803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2917 % Double Excitation Contribution : 3.7083 % ||T1||/||T2|| : 5.0957 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 | | 0.978839 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069903 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.082450 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.038870 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.043638 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.046542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6536 % Double Excitation Contribution : 3.3464 % ||T1||/||T2|| : 5.3743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.978984 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057261 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.061351 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.047458 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.038615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1814 % Double Excitation Contribution : 64.8186 % ||T1||/||T2|| : 0.7367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.577642 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609653 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.246376 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.177410 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.384023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.118628 Printed all double excitations greater than 0.161020 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= 0.249061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152459 4.148622 2 0.264735 7.203810 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= 0.264735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151576 4.124606 2 0.263862 7.180057 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= 0.263862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151624 4.125904 2 0.263910 7.181345 Converged root to diff. -0.000047 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.766931821179270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8522 % Double Excitation Contribution : 4.1478 % ||T1||/||T2|| : 4.8072 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 | | 0.976466 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.072282 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.094318 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.046227 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.042205 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.050764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195808 Printed all double excitations greater than 0.040732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5749 % Double Excitation Contribution : 3.4251 % ||T1||/||T2|| : 5.3100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.978331 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.056305 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.061659 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.046260 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.038642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196545 Printed all double excitations greater than 0.037014 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157414 4.283448 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157140 4.276001 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157153 4.276339 Converged root to diff. -0.000012 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.873688826596677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6898 % Double Excitation Contribution : 4.3102 % ||T1||/||T2|| : 4.7118 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 | | 0.975550 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073034 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.098353 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.048630 | | 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041562 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041522 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.567740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0921015157 2.5062097294 2 0.2050432534 5.5795107474 3 0.4936610301 13.4331999598 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.938739872366725 @@ 6 2 -108.825798134664780 @@ 6 3 -108.537180357935483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1746 % Double Excitation Contribution (+/-): 0.1541 % / 0.6713 % ||T1||/||T2|| : 10.9612 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 | | 0.987461 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027281 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.020821 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.019169 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.026379 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021624 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.019573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2019 % Double Excitation Contribution (+/-): 0.0860 % / 0.7121 % ||T1||/||T2|| : 11.1489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.985548 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029806 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.020927 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.028028 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.018132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8830 % Double Excitation Contribution (+/-): 8.4330 % / 76.6840 % ||T1||/||T2|| : 0.4182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.115016 | | 6 1 | 1 1 | 1 | | 0.358342 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.647967 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.234382 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.519951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.077157 Printed all double excitations greater than 0.184518 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= 0.493661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098278 2.674286 2 0.210441 5.726396 3 0.499681 13.597014 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= 0.499681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097824 2.661939 2 0.210039 5.715462 3 0.499223 13.584543 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= 0.499223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097859 2.662875 2 0.210069 5.716282 3 0.499263 13.585627 Converged root to diff. -0.000040 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.531578766978143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1611 % Double Excitation Contribution (+/-): 0.1502 % / 0.6887 % ||T1||/||T2|| : 10.8722 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 | | 0.987231 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026822 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021121 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.020018 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.027780 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021548 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.019050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1995 % Double Excitation Contribution (+/-): 0.0851 % / 0.7154 % ||T1||/||T2|| : 11.1321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.985492 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029612 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.021159 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.027858 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.018098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9465 % Double Excitation Contribution (+/-): 8.0041 % / 75.0494 % ||T1||/||T2|| : 0.4517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.115519 | | 6 1 | 1 1 | 1 | | 0.387262 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.634751 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.228026 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.524296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.082332 Printed all double excitations greater than 0.182267 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= 0.210069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114060 3.103742 2 0.225062 6.124245 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= 0.225062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113428 3.086525 2 0.224460 6.107864 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= 0.224460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113453 3.087218 2 0.224484 6.108514 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.806357616538278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1213 % Double Excitation Contribution (+/-): 0.1396 % / 0.7391 % ||T1||/||T2|| : 10.6209 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 | | 0.986521 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025461 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021877 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022201 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.031312 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1934 % Double Excitation Contribution (+/-): 0.0828 % / 0.7238 % ||T1||/||T2|| : 11.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.985280 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028912 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.021693 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.027242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017962 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117745 3.204017 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117594 3.199898 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117599 3.200044 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.913241927469429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1107 % Double Excitation Contribution (+/-): 0.1366 % / 0.7527 % ||T1||/||T2|| : 10.5569 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 | | 0.986295 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025057 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022051 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022762 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032149 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018860 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.542757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1298197627 3.5325754404 2 0.2433798611 6.6227029084 3 0.4759586411 12.9514934503 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.901021625360130 @@ 7 2 -108.787461526978291 @@ 7 3 -108.554882746970350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4577 % Double Excitation Contribution : 3.5423 % ||T1||/||T2|| : 5.2183 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 | | 0.979705 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.068871 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.077509 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.044081 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.044888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196426 Printed all double excitations greater than 0.037642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6830 % Double Excitation Contribution : 3.3170 % ||T1||/||T2|| : 5.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.979206 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057575 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.061093 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.047877 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.038546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196655 Printed all double excitations greater than 0.036425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3414 % Double Excitation Contribution : 65.6586 % ||T1||/||T2|| : 0.7232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.571284 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.250431 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.614090 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.178975 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.384354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.117203 Printed all double excitations greater than 0.162060 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= 0.475959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136430 3.712452 2 0.249381 6.786012 3 0.480032 13.062339 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= 0.480032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136062 3.702424 2 0.249042 6.776786 3 0.479798 13.055963 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= 0.479798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136082 3.702979 2 0.249061 6.777300 3 0.479814 13.056413 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.551027041348803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2917 % Double Excitation Contribution : 3.7083 % ||T1||/||T2|| : 5.0957 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 | | 0.978839 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069903 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.038870 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.082450 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.043638 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.046542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6536 % Double Excitation Contribution : 3.3464 % ||T1||/||T2|| : 5.3743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.978984 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057261 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.061351 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.047458 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.038615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.036586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1814 % Double Excitation Contribution : 64.8186 % ||T1||/||T2|| : 0.7367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.577642 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.246376 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609653 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.177410 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.384023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.118628 Printed all double excitations greater than 0.161020 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= 0.249061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152459 4.148622 2 0.264735 7.203810 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= 0.264735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151576 4.124606 2 0.263862 7.180057 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= 0.263862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151624 4.125904 2 0.263910 7.181345 Converged root to diff. -0.000047 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.766931821179270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8522 % Double Excitation Contribution : 4.1478 % ||T1||/||T2|| : 4.8072 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 | | 0.976466 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.072282 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.046227 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.094318 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.042205 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.050764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195808 Printed all double excitations greater than 0.040732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5749 % Double Excitation Contribution : 3.4251 % ||T1||/||T2|| : 5.3100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.978331 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.056305 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.061659 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.046260 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.038642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196545 Printed all double excitations greater than 0.037014 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157414 4.283448 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157140 4.276001 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157153 4.276339 Converged root to diff. -0.000012 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.873688826596691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6898 % Double Excitation Contribution : 4.3102 % ||T1||/||T2|| : 4.7118 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 | | 0.975550 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073034 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.048630 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.098353 | | 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041562 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041522 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.567740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0921015157 2.5062097294 2 0.2050432534 5.5795107474 3 0.4936610301 13.4331999598 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.938739872366725 @@ 7 2 -108.825798134664780 @@ 7 3 -108.537180357935483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1746 % Double Excitation Contribution (+/-): 0.1541 % / 0.6713 % ||T1||/||T2|| : 10.9612 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 | | 0.987461 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027281 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.020821 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.026379 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.019169 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021624 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.019573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2019 % Double Excitation Contribution (+/-): 0.0860 % / 0.7121 % ||T1||/||T2|| : 11.1489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.985548 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029806 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.020927 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.028028 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.018132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8830 % Double Excitation Contribution (+/-): 8.4330 % / 76.6840 % ||T1||/||T2|| : 0.4182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.115016 | | 7 1 | 1 1 | 1 | | 0.358342 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.234382 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.647967 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.519951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.077157 Printed all double excitations greater than 0.184518 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= 0.493661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098278 2.674286 2 0.210441 5.726396 3 0.499681 13.597014 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= 0.499681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097824 2.661939 2 0.210039 5.715462 3 0.499223 13.584543 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= 0.499223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097859 2.662875 2 0.210069 5.716282 3 0.499263 13.585627 Converged root to diff. -0.000040 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.531578766978143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1611 % Double Excitation Contribution (+/-): 0.1502 % / 0.6887 % ||T1||/||T2|| : 10.8722 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 | | 0.987231 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026822 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021121 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.027780 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.020018 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021548 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.019050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1995 % Double Excitation Contribution (+/-): 0.0851 % / 0.7154 % ||T1||/||T2|| : 11.1321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.985492 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029612 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.021159 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.027858 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.018098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9465 % Double Excitation Contribution (+/-): 8.0041 % / 75.0494 % ||T1||/||T2|| : 0.4517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.115519 | | 7 1 | 1 1 | 1 | | 0.387262 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.228026 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.634751 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.524296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.082332 Printed all double excitations greater than 0.182267 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= 0.210069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114060 3.103742 2 0.225062 6.124245 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= 0.225062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113428 3.086525 2 0.224460 6.107864 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= 0.224460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113453 3.087218 2 0.224484 6.108514 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.806357616538278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1213 % Double Excitation Contribution (+/-): 0.1396 % / 0.7391 % ||T1||/||T2|| : 10.6209 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 | | 0.986521 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025461 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021877 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.031312 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022201 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1934 % Double Excitation Contribution (+/-): 0.0828 % / 0.7238 % ||T1||/||T2|| : 11.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.985280 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028912 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.021693 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.027242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017962 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117745 3.204017 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117594 3.199898 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117599 3.200044 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.913241927469429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1107 % Double Excitation Contribution (+/-): 0.1366 % / 0.7527 % ||T1||/||T2|| : 10.5569 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 | | 0.986295 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025057 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022051 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032149 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022762 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018860 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.879479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0512776410 -1.3953355894 2 -0.0101980405 -0.2775027994 3 0.7003984899 19.0588124081 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.082119028999472 @@ 8 2 -109.041039428587496 @@ 8 3 -108.330442898168315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -1.3953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0153 % Double Excitation Contribution : 1.9847 % ||T1||/||T2|| : 7.0275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.699732 | | 7 2 | 1 1 | 3 | | -0.699732 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.029074 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.031410 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.031410 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.029074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : -0.2775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8983 % Double Excitation Contribution : 3.1017 % ||T1||/||T2|| : 5.5893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.695888 | | 7 2 | 1 1 | 3 | | 0.695888 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.074493 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.074493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4192 % Double Excitation Contribution : 99.5808 % ||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 | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.024819 | | 7 2 | 1 1 | 3 | | 0.024819 | | 8 1 | 1 2 | 2 | | 0.051399 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.690916 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.690920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.012949 Printed all double excitations greater than 0.199580 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= 0.700398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.034057 0.926725 2 0.064126 1.744959 3 0.734544 19.987950 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= 0.734544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.022531 0.613106 2 0.053918 1.467177 3 0.729245 19.843761 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= 0.729245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.024420 0.664495 2 0.055586 1.512585 3 0.730095 19.866891 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= 0.730095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.024122 0.656385 2 0.055323 1.505415 3 0.729959 19.863198 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= 0.729959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.024169 0.657663 2 0.055365 1.506553 3 0.729981 19.863784 Converged root to diff. -0.000022 for root 3 in 6 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.300860729530712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4154 % Double Excitation Contribution : 1.5846 % ||T1||/||T2|| : 7.8809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700916 | | 7 2 | 1 1 | 3 | | -0.700916 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006391 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008012 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006391 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008012 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005715 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005715 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.005542 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.005542 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012221 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012221 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.011757 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013756 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.015597 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015194 | | 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005722 | | 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005525 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.015597 | | 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005525 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005722 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.011757 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009589 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009589 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013756 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015194 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.012949 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022006 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006150 | | 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022006 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.005068 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005950 | | 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005663 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006589 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006136 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006150 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009661 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006174 | | 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.005081 | | 6 1 1 3 | 1 2 1 1 | 1 7 | 252 | 0.005115 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006146 | | 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008645 | | 6 1 1 3 | 1 5 2 1 | 4 10 | 300 | -0.005267 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.006348 | | 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.006348 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024011 | | 2 1 5 3 | 2 4 1 1 | 15 9 | 296 | -0.005267 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024011 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006146 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005060 | | 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008645 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008142 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.012949 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006150 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006150 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006136 | | 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022006 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022006 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.005068 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005950 | | 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005663 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006589 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009661 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006174 | | 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.005081 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006146 | | 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008645 | | 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.006348 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.006348 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024011 | | 3 1 5 2 | 1 3 1 1 | 14 7 | 460 | -0.005115 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006146 | | 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008645 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024011 | | 7 6 1 5 | 1 1 1 1 | 1 11 | 507 | -0.005267 | | 7 6 1 5 | 3 1 1 1 | 3 11 | 509 | 0.005267 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005060 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008142 | | 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.009940 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.024452 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.018807 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013756 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006877 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011348 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007038 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006690 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006311 | | 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.011757 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012865 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.013994 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008665 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.018404 | | 6 1 3 1 | 2 5 1 2 | 7 10 | 639 | -0.005209 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006875 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007072 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009814 | | 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.011757 | | 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.009940 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013756 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.013994 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012865 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008665 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.024452 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006877 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011348 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006690 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006311 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006875 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009814 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.018807 | | 7 5 2 5 | 2 3 1 1 | 4 17 | 699 | 0.005209 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.018404 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007072 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.005035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1301 % Double Excitation Contribution : 2.8699 % ||T1||/||T2|| : 5.8176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.696525 | | 7 2 | 1 1 | 3 | | 0.696525 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.076650 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.076650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197109 Printed all double excitations greater than 0.033882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4375 % Double Excitation Contribution : 99.5625 % ||T1||/||T2|| : 0.0663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.025058 | | 7 2 | 1 1 | 3 | | 0.025058 | | 8 1 | 1 2 | 2 | | 0.053560 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.688368 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.688368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.013228 Printed all double excitations greater than 0.199562 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= 0.055365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129906 3.534914 2 0.151489 4.122217 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= 0.151489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122444 3.331883 2 0.144514 3.932431 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= 0.144514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123026 3.347714 2 0.145057 3.947202 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= 0.145057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122983 3.346530 2 0.145016 3.946095 Converged root to diff. 0.000041 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.885825059217950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1728 % Double Excitation Contribution : 1.8272 % ||T1||/||T2|| : 7.3300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.699408 | | 7 2 | 1 1 | 3 | | -0.699408 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.007300 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008226 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.007300 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008226 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005568 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005568 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.012125 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.012125 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012736 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012736 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012082 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.024338 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.021804 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.006346 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014108 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016674 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015859 | | 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005609 | | 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005414 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016674 | | 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005414 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005609 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012082 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009808 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.021804 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.006346 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.024338 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009808 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014108 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015859 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013348 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022672 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006704 | | 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022672 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005611 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006748 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006319 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006704 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009913 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006233 | | 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.007724 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006263 | | 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008489 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007561 | | 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.007561 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024717 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024717 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006263 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005714 | | 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008489 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008415 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013348 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006704 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006704 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006319 | | 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022672 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022672 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005611 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006748 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009913 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006233 | | 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.007724 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006263 | | 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008489 | | 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.007561 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007561 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024717 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006263 | | 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008489 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024717 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005714 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008415 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015352 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019993 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014108 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007030 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011664 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007405 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007007 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006353 | | 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.012082 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.008120 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.005543 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.010654 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008871 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019179 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006839 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007035 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.010154 | | 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.012082 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014108 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.010654 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.008120 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008871 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.005543 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015352 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007030 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011664 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007007 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006353 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006839 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.010154 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019993 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019179 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007035 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.005407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6956 % Double Excitation Contribution : 3.3044 % ||T1||/||T2|| : 5.4095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694372 | | 7 2 | 1 1 | 3 | | 0.694372 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.077027 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.077027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196668 Printed all double excitations greater than 0.036356 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124781 3.395453 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124637 3.391545 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124648 3.391848 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.906193254379701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1610 % Double Excitation Contribution : 1.8390 % ||T1||/||T2|| : 7.3060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.699350 | | 7 2 | 1 1 | 3 | | -0.699350 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.007322 | | 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008227 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.007322 | | 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008227 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005567 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005567 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.012243 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.012243 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012746 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012746 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012085 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.024751 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.022152 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.006422 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014111 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016691 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015868 | | 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005607 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016691 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005607 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012085 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009815 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.022152 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.006422 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.024751 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009815 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014111 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015868 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013353 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022680 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006713 | | 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022680 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005600 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006749 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006321 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006713 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009916 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006233 | | 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.007775 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006265 | | 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008485 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007581 | | 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.007581 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024725 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024725 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006265 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005726 | | 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008485 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008419 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013353 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006713 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006713 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006321 | | 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022680 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022680 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005600 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006749 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009916 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006233 | | 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.007775 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006265 | | 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008485 | | 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.007581 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007581 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024725 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006265 | | 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008485 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024725 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005726 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008419 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015175 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020007 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014111 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007030 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011666 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007408 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007011 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006351 | | 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.012085 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.008474 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.005621 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.011073 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008873 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019184 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006838 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007034 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.010159 | | 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.012085 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014111 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.011073 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.008474 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008873 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.005621 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015175 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007030 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011666 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007011 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006351 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006838 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.010159 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020007 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019184 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007034 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.005424 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.713661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0279126424 0.7595416362 2 0.0613075804 1.6682641262 3 0.6050554089 16.4643952007 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.002928745661862 @@ 8 2 -108.969533807610802 @@ 8 3 -108.425785979114806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5369 % Double Excitation Contribution (+/-): 0.0895 % / 0.3736 % ||T1||/||T2|| : 14.6601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.703754 | | 7 2 | 1 1 | 3 | | 0.703754 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003808 | | 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004382 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003808 | | 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004382 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003105 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003105 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.007234 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.007234 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007017 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007017 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007217 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004771 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008364 | | 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002799 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004771 | | 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002799 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005314 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006979 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007217 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005314 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008364 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006690 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011561 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003809 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007382 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002917 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002876 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003459 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003344 | | 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003127 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.002890 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.002956 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004830 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003365 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004131 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004774 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003199 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004066 | | 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004360 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004823 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003387 | | 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003613 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003664 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005502 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.010316 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012561 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012346 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003038 | | 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003991 | | 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004274 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006690 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003809 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.002890 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007382 | | 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003127 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011561 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002917 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002876 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003459 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003344 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.002956 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004830 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003365 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004131 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003387 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004774 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003038 | | 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003991 | | 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003613 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.010316 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012561 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003664 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012346 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003199 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004360 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004066 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005502 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004823 | | 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004274 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.004087 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.008732 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009842 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007152 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003643 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004849 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006044 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003804 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003628 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003300 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005470 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006165 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.007023 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004570 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006175 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003591 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003630 | | 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005243 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005470 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006165 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.004087 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007152 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006979 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.007023 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004570 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.008732 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003643 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004849 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006044 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003628 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003300 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005243 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009842 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003591 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006175 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003630 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.002722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0844 % Double Excitation Contribution (+/-): 0.1039 % / 0.8116 % ||T1||/||T2|| : 10.4030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702835 | | 7 2 | 1 1 | 3 | | -0.702835 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.040167 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.040167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0419 % Double Excitation Contribution (+/-): 0.5380 % / 98.4202 % ||T1||/||T2|| : 0.1026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.024128 | | 8 1 | 1 2 | 2 | | -0.096763 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690050 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.020414 Printed all double excitations greater than 0.198955 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= 0.605055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044848 1.220380 2 0.077661 2.113273 3 0.612527 16.667720 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= 0.612527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.043866 1.193643 2 0.076701 2.087137 3 0.612044 16.654562 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= 0.612044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.043927 1.195315 2 0.076761 2.088773 3 0.612075 16.655408 Converged root to diff. -0.000031 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.418766371140947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5370 % Double Excitation Contribution (+/-): 0.0847 % / 0.3783 % ||T1||/||T2|| : 14.6624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.703623 | | 7 2 | 1 1 | 3 | | 0.703623 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003911 | | 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004396 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003911 | | 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004396 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003103 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003103 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.007843 | | 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.002781 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.007843 | | 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.002781 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007071 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007071 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008687 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004827 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008397 | | 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002791 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004827 | | 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002791 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005348 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006526 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008687 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005348 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008397 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006722 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011609 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003846 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002786 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007420 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002947 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002852 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003475 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003357 | | 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003143 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.002929 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003022 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004848 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003383 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004409 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004766 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003210 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004068 | | 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004349 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004843 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003489 | | 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003714 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003706 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005525 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.009398 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012776 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002748 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012390 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003046 | | 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003992 | | 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004306 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006722 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003846 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.002929 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002786 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007420 | | 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003143 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011609 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002947 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002852 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003475 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003357 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003022 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004848 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003383 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004409 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003489 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004766 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003046 | | 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003992 | | 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003714 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.009398 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012776 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002748 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003706 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012390 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003210 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004349 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004068 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005525 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004843 | | 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004306 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003777 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.007828 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009889 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007179 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003652 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004861 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006065 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003836 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003659 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003301 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005494 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006194 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005464 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004589 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006230 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003600 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003628 | | 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005269 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005494 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006194 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003777 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007179 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006526 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005464 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004589 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.007828 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003652 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004861 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006065 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003659 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003301 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005269 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009889 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003600 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006230 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003628 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.002722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.0888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0839 % Double Excitation Contribution (+/-): 0.0988 % / 0.8173 % ||T1||/||T2|| : 10.4000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702716 | | 7 2 | 1 1 | 3 | | -0.702716 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.039964 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.039964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0626 % Double Excitation Contribution (+/-): 0.5422 % / 98.3952 % ||T1||/||T2|| : 0.1036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.024618 | | 8 1 | 1 2 | 2 | | -0.097691 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.689735 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.689735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.020616 Printed all double excitations greater than 0.198935 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= 0.076761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083730 2.278400 2 0.116839 3.179351 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= 0.116839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081978 2.230722 2 0.115015 3.129726 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= 0.115015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.082058 2.232915 2 0.115098 3.131978 Converged root to diff. -0.000083 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.915743312703555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5214 % Double Excitation Contribution (+/-): 0.0740 % / 0.4046 % ||T1||/||T2|| : 14.4199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.703157 | | 7 2 | 1 1 | 3 | | 0.703157 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004250 | | 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004406 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004250 | | 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004406 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003110 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003110 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009423 | | 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003141 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009423 | | 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003141 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007213 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007213 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005120 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011992 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004938 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008400 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004938 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005466 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005285 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011992 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005120 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005466 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008400 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006788 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011683 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003920 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002980 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007496 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003006 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002770 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003508 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003376 | | 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003177 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003021 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003176 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004881 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003417 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.005112 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004741 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003232 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004071 | | 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004310 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004883 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003745 | | 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003952 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003804 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005572 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.006886 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013134 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002790 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012446 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003061 | | 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003988 | | 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004381 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006788 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003920 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003021 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002980 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007496 | | 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003177 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011683 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003006 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002770 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003508 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003376 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003176 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004881 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003417 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.005112 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003745 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004741 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003061 | | 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003988 | | 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003952 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.006886 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013134 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002790 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003804 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012446 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003232 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004310 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004071 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005572 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004883 | | 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004381 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.002872 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005413 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009879 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007219 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003663 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004847 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006072 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003875 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003741 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003295 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005546 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006245 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.004720 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004630 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006285 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003613 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003616 | | 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005331 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005546 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006245 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.002872 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007219 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005285 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.004720 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004630 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005413 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003663 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004847 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006072 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003741 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003295 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005331 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009879 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003613 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006285 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003616 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.002767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0804 % Double Excitation Contribution (+/-): 0.0875 % / 0.8321 % ||T1||/||T2|| : 10.3801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702327 | | 7 2 | 1 1 | 3 | | -0.702327 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.038723 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.038723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019179 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.082058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083506 2.272307 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083445 2.270654 Converged root to diff. 0.000061 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.947396368032102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5204 % Double Excitation Contribution (+/-): 0.0737 % / 0.4059 % ||T1||/||T2|| : 14.4050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.703134 | | 7 2 | 1 1 | 3 | | 0.703134 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004263 | | 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004406 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004263 | | 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004406 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003110 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003110 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009485 | | 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003157 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009485 | | 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003157 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007216 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007216 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005255 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.012111 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004938 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008393 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004938 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005470 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005233 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.012111 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005255 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005470 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008393 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006790 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011684 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003921 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002983 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007498 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003007 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003509 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003376 | | 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003179 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003024 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003179 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004882 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003417 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.005142 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004738 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003233 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004071 | | 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004308 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004885 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003755 | | 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003957 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003807 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005574 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.006796 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013130 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002788 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012447 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003061 | | 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003988 | | 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004384 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006790 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003921 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003024 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002983 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007498 | | 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003179 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011684 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003007 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003509 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003376 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003179 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004882 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003417 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.005142 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003755 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004738 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003061 | | 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003988 | | 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003957 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.006796 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013130 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002788 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003807 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012447 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003233 | | 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004308 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004071 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005574 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004885 | | 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004384 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.002827 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005331 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009872 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007220 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003665 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004845 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006070 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003872 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003745 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003296 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005548 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006246 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.004873 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004632 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006283 | | 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003612 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003614 | | 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005334 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005548 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006246 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.002827 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007220 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005233 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.004873 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004632 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005331 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003665 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004845 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006070 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003745 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003296 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005334 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009872 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003612 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006283 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003614 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.002770 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.4882691073 Total MP2 energy: -109.1284983240 Total CC2 energy: -109.1893984308 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5843285 | 15.90039 | 128245.282 | 78.86 | | ^1Ag | 2 | 0.6936388 | 18.87487 | 152236.112 | 23.13 | | ^1Ag | 3 | 0.7281997 | 19.81532 | 159821.363 | 20.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5306864 | 14.44071 | 116472.197 | 93.98 | | ^3Ag | 2 | 0.7363661 | 20.03754 | 161613.679 | 33.09 | | ^3Ag | 3 | 0.7374174 | 20.06615 | 161844.400 | 36.39 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4685743 | 12.75055 | 102840.164 | 72.72 | | ^1B3u | 2 | 0.8487287 | 23.09508 | 186274.410 | 45.33 | | ^1B3u | 3 | 0.8715337 | 23.71564 | 191279.530 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4123917 | 11.22175 | 90509.508 | 93.69 | | ^3B3u | 2 | 0.8162944 | 22.21250 | 179155.915 | 62.93 | | ^3B3u | 3 | 0.8715265 | 23.71544 | 191277.953 | 0.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4685741 | 12.75055 | 102840.119 | 72.72 | | ^1B2u | 2 | 0.8487285 | 23.09508 | 186274.377 | 45.33 | | ^1B2u | 3 | 0.8715337 | 23.71564 | 191279.530 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4123922 | 11.22176 | 90509.626 | 93.69 | | ^3B2u | 2 | 0.8162945 | 22.21250 | 179155.932 | 62.93 | | ^3B2u | 3 | 0.8715264 | 23.71544 | 191277.932 | 0.13 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7281998 | 19.81533 | 159821.390 | 11.48 | | ^1B1g | 2 | 0.7338653 | 19.96949 | 161064.823 | 10.72 | | ^1B1g | 3 | 0.7823768 | 21.28955 | 171711.850 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7331371 | 19.94967 | 160904.990 | 32.44 | | ^3B1g | 2 | 0.7363659 | 20.03754 | 161613.632 | 33.09 | | ^3B1g | 3 | 0.7823755 | 21.28952 | 171711.570 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3110809 | 8.46494 | 68274.363 | 97.06 | | ^1B1u | 2 | 0.3561493 | 9.69132 | 78165.745 | 95.54 | | ^1B1u | 3 | 0.4653035 | 12.66155 | 102122.307 | 92.79 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1725172 | 4.69443 | 37863.147 | 99.35 | | ^3B1u | 2 | 0.2285590 | 6.21941 | 50162.902 | 99.33 | | ^3B1u | 3 | 0.3273200 | 8.90683 | 71838.437 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2667639 | 7.25901 | 58547.901 | 93.80 | | ^1B2g | 2 | 0.4163556 | 11.32961 | 91379.490 | 97.16 | | ^1B2g | 3 | 0.6512265 | 17.72078 | 142927.703 | 78.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2286253 | 6.22121 | 50177.459 | 98.31 | | ^3B2g | 2 | 0.3696249 | 10.05801 | 81123.296 | 99.17 | | ^3B2g | 3 | 0.6350525 | 17.28066 | 139377.914 | 95.40 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2667639 | 7.25901 | 58547.901 | 93.80 | | ^1B3g | 2 | 0.4163556 | 11.32961 | 91379.490 | 97.16 | | ^1B3g | 3 | 0.6512265 | 17.72078 | 142927.703 | 78.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2286253 | 6.22121 | 50177.459 | 98.31 | | ^3B3g | 2 | 0.3696249 | 10.05801 | 81123.296 | 99.17 | | ^3B3g | 3 | 0.6350525 | 17.28066 | 139377.914 | 95.40 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2771720 | 7.54223 | 60832.222 | 97.72 | | ^1Au | 2 | 0.3110808 | 8.46494 | 68274.353 | 97.06 | | ^1Au | 3 | 1.1090991 | 30.18012 | 243419.104 | 84.11 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2285576 | 6.21937 | 50162.605 | 99.33 | | ^3Au | 2 | 0.2708682 | 7.37070 | 59448.690 | 99.09 | | ^3Au | 3 | 1.1063148 | 30.10436 | 242808.028 | 95.48 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6050699269 2 ^1Ag -108.4957596621 3 ^1Ag -108.4611987145 1 ^3Ag -108.6587120486 2 ^3Ag -108.4530323230 3 ^3Ag -108.4519810776 1 ^1B3u -108.7208241613 2 ^1B3u -108.3406697628 3 ^1B3u -108.3178647580 1 ^3B3u -108.7770067673 2 ^3B3u -108.3731040122 3 ^3B3u -108.3178719411 1 ^1B2u -108.7208243691 2 ^1B2u -108.3406699123 3 ^1B2u -108.3178647582 1 ^3B2u -108.7770062252 2 ^3B2u -108.3731039353 3 ^3B2u -108.3178720379 1 ^1B1g -108.4611985885 2 ^1B1g -108.4555330930 3 ^1B1g -108.4070216696 1 ^3B1g -108.4562613464 2 ^3B1g -108.4530325365 3 ^3B1g -108.4070229427 1 ^1B1u -108.8783175431 2 ^1B1u -108.8332490891 3 ^1B1u -108.7240949593 1 ^3B1u -109.0168812364 2 ^3B1u -108.9608394287 3 ^3B1u -108.8620784244 1 ^1B2g -108.9226345611 2 ^1B2g -108.7730428375 3 ^1B2g -108.5381718931 1 ^3B2g -108.9607731026 2 ^3B2g -108.8197734948 3 ^3B2g -108.5543459240 1 ^1B3g -108.9226345611 2 ^1B3g -108.7730428375 3 ^1B3g -108.5381718931 1 ^3B3g -108.9607731026 2 ^3B3g -108.8197734948 3 ^3B3g -108.5543459240 1 ^1Au -108.9122264322 2 ^1Au -108.8783175850 3 ^1Au -108.0802993767 1 ^3Au -108.9608407831 2 ^3Au -108.9185302673 3 ^3Au -108.0830836433 Total SCF energy: -108.4882691073 Total RSTAR energy: -109.1893984308 Total CCSD energy: -108.9731335329 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1961168 | 5.33661 | 43042.673 | 0.56 | | ^1Ag | 2 | 0.2679931 | 7.29246 | 58817.688 | 0.00 | | ^1Ag | 3 | 0.3329389 | 9.05973 | 73071.649 | 2.06 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1964086 | 5.34455 | 43106.696 | 0.08 | | ^3Ag | 2 | 0.3519071 | 9.57588 | 77234.676 | 3.76 | | ^3Ag | 3 | 0.3847836 | 10.47049 | 84450.241 | 1.63 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3104950 | 8.44900 | 68145.765 | 10.12 | | ^1B3u | 2 | 0.3502558 | 9.53095 | 76872.263 | 0.00 | | ^1B3u | 3 | 0.4025263 | 10.95330 | 88344.302 | 2.48 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2605833 | 7.09083 | 57191.429 | 0.94 | | ^3B3u | 2 | 0.3279421 | 8.92376 | 71974.969 | 28.99 | | ^3B3u | 3 | 0.3371691 | 9.17484 | 74000.056 | 0.08 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3104950 | 8.44900 | 68145.765 | 10.12 | | ^1B2u | 2 | 0.3502558 | 9.53095 | 76872.263 | 0.00 | | ^1B2u | 3 | 0.4025263 | 10.95330 | 88344.302 | 2.48 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2605833 | 7.09083 | 57191.430 | 0.94 | | ^3B2u | 2 | 0.3279421 | 8.92376 | 71974.969 | 28.99 | | ^3B2u | 3 | 0.3371691 | 9.17484 | 74000.055 | 0.08 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2679932 | 7.29246 | 58817.698 | 0.00 | | ^1B1g | 2 | 0.3329375 | 9.05969 | 73071.325 | 1.13 | | ^1B1g | 3 | 0.3439588 | 9.35959 | 75490.227 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1964087 | 5.34455 | 43106.734 | 0.08 | | ^3B1g | 2 | 0.2583210 | 7.02927 | 56694.904 | 0.24 | | ^3B1g | 3 | 0.3628330 | 9.87319 | 79632.643 | 2.30 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2005031 | 5.45597 | 44005.339 | 95.02 | | ^1B1u | 2 | 0.2699952 | 7.34694 | 59257.098 | 94.98 | | ^1B1u | 3 | 0.5974701 | 16.25799 | 131129.529 | 82.31 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | -0.0016751 | -0.04558 | -367.639 | 99.54 | | ^3B1u | 2 | 0.1022449 | 2.78223 | 22440.171 | 99.42 | | ^3B1u | 3 | 0.2349457 | 6.39320 | 51564.620 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1861756 | 5.06610 | 40860.830 | 94.42 | | ^1B2g | 2 | 0.3024421 | 8.22987 | 66378.377 | 95.97 | | ^1B2g | 3 | 0.5427572 | 14.76918 | 119121.443 | 51.45 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1355305 | 3.68797 | 29745.504 | 98.99 | | ^3B2g | 2 | 0.2486889 | 6.76717 | 54580.908 | 99.13 | | ^3B2g | 3 | 0.5677397 | 15.44898 | 124604.456 | 87.01 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1861756 | 5.06610 | 40860.830 | 94.42 | | ^1B3g | 2 | 0.3024421 | 8.22987 | 66378.377 | 95.97 | | ^1B3g | 3 | 0.5427572 | 14.76918 | 119121.443 | 51.45 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1355305 | 3.68797 | 29745.504 | 98.99 | | ^3B3g | 2 | 0.2486889 | 6.76717 | 54580.908 | 99.13 | | ^3B3g | 3 | 0.5677397 | 15.44898 | 124604.456 | 87.01 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1773724 | 4.82655 | 38928.736 | 96.74 | | ^1Au | 2 | 0.2005026 | 5.45595 | 44005.237 | 95.02 | | ^1Au | 3 | 0.8794788 | 23.93183 | 193023.278 | 0.54 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1022444 | 2.78221 | 22440.055 | 99.42 | | ^3Au | 2 | 0.1449315 | 3.94379 | 31808.779 | 99.01 | | ^3Au | 3 | 0.7136612 | 19.41971 | 156630.526 | 1.55 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7770166844 2 ^1Ag -108.7051404270 3 ^1Ag -108.6401946016 1 ^3Ag -108.7767249736 2 ^3Ag -108.6212264532 3 ^3Ag -108.5883499213 1 ^1B3u -108.6626385806 2 ^1B3u -108.6228777269 3 ^1B3u -108.5706072719 1 ^3B3u -108.7125502042 2 ^3B3u -108.6451914391 3 ^3B3u -108.6359644681 1 ^1B2u -108.6626385806 2 ^1B2u -108.6228777271 3 ^1B2u -108.5706072719 1 ^3B2u -108.7125502040 2 ^3B2u -108.6451914396 3 ^3B2u -108.6359644683 1 ^1B1g -108.7051403782 2 ^1B1g -108.6401960777 3 ^1B1g -108.6291747454 1 ^3B1g -108.7767247981 2 ^3B1g -108.7148125413 3 ^3B1g -108.6103005097 1 ^1B1u -108.7726304520 2 ^1B1u -108.7031383259 3 ^1B1u -108.3756634310 1 ^3B1u -108.9748086180 2 ^3B1u -108.8708885907 3 ^3B1u -108.7381878362 1 ^1B2g -108.7869578890 2 ^1B2g -108.6706913893 3 ^1B2g -108.4303762973 1 ^3B2g -108.8376030414 2 ^3B2g -108.7244446157 3 ^3B2g -108.4053938543 1 ^1B3g -108.7869578890 2 ^1B3g -108.6706913893 3 ^1B3g -108.4303762973 1 ^3B3g -108.8376030414 2 ^3B3g -108.7244446157 3 ^3B3g -108.4053938543 1 ^1Au -108.7957611599 2 ^1Au -108.7726309204 3 ^1Au -108.0936547572 1 ^3Au -108.8708891190 2 ^3Au -108.8282020683 3 ^3Au -108.2594723409 Total SCF energy: -108.4882691073 Total RSTAR energy: -108.9731335329 Total CC3 energy: -109.0308413880 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1587545 | 4.31993 | 34842.589 | 0.43 | | ^1Ag | 2 | 0.2400187 | 6.53124 | 52678.013 | 0.00 | | ^1Ag | 3 | 0.2890402 | 7.86518 | 63436.981 | 0.84 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1621290 | 4.41175 | 35583.202 | 0.09 | | ^3Ag | 2 | 0.2870038 | 7.80977 | 62990.042 | 3.31 | | ^3Ag | 3 | 0.3342519 | 9.09546 | 73359.819 | 0.70 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2555439 | 6.95370 | 56085.410 | 5.96 | | ^1B3u | 2 | 0.3017707 | 8.21160 | 66231.010 | 0.01 | | ^1B3u | 3 | 0.3474959 | 9.45584 | 76266.534 | 0.54 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2021577 | 5.50099 | 44368.490 | 1.08 | | ^3B3u | 2 | 0.2702635 | 7.35424 | 59315.974 | 13.00 | | ^3B3u | 3 | 0.2898227 | 7.88648 | 63608.721 | 0.07 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2555439 | 6.95370 | 56085.410 | 5.96 | | ^1B2u | 2 | 0.3017707 | 8.21160 | 66231.010 | 0.01 | | ^1B2u | 3 | 0.3474959 | 9.45584 | 76266.534 | 0.54 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2021577 | 5.50099 | 44368.490 | 1.08 | | ^3B2u | 2 | 0.2702635 | 7.35424 | 59315.974 | 13.00 | | ^3B2u | 3 | 0.2898227 | 7.88648 | 63608.721 | 0.07 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2400175 | 6.53121 | 52677.747 | 0.00 | | ^1B1g | 2 | 0.2890372 | 7.86510 | 63436.338 | 0.45 | | ^1B1g | 3 | 0.3038106 | 8.26711 | 66678.712 | 0.26 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1621312 | 4.41181 | 35583.677 | 0.09 | | ^3B1g | 2 | 0.2141679 | 5.82780 | 47004.418 | 0.23 | | ^3B1g | 3 | 0.3251320 | 8.84729 | 71358.227 | 1.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1450157 | 3.94608 | 31827.257 | 96.70 | | ^1B1u | 2 | 0.1550081 | 4.21799 | 34020.352 | 96.88 | | ^1B1u | 3 | 0.3918708 | 10.66335 | 86005.706 | 92.28 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0157875 | 0.42960 | 3464.949 | 99.49 | | ^3B1u | 2 | 0.0834503 | 2.27080 | 18315.224 | 99.52 | | ^3B1u | 3 | 0.2212227 | 6.01978 | 48552.765 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1571526 | 4.27634 | 34491.000 | 95.69 | | ^1B2g | 2 | 0.2639096 | 7.18134 | 57921.454 | 96.57 | | ^1B2g | 3 | 0.4798143 | 13.05641 | 105307.076 | 35.18 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1175995 | 3.20004 | 25810.098 | 99.11 | | ^3B2g | 2 | 0.2244838 | 6.10851 | 49268.493 | 99.19 | | ^3B2g | 3 | 0.4992626 | 13.58563 | 109575.479 | 16.95 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1571526 | 4.27634 | 34491.000 | 95.69 | | ^1B3g | 2 | 0.2639096 | 7.18134 | 57921.454 | 96.57 | | ^1B3g | 3 | 0.4798143 | 13.05641 | 105307.076 | 35.18 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1175995 | 3.20004 | 25810.098 | 99.11 | | ^3B3g | 2 | 0.2244838 | 6.10851 | 49268.493 | 99.19 | | ^3B3g | 3 | 0.4992626 | 13.58563 | 109575.479 | 16.95 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1246481 | 3.39185 | 27357.103 | 98.16 | | ^1Au | 2 | 0.1450163 | 3.94610 | 31827.405 | 96.70 | | ^1Au | 3 | 0.7299807 | 19.86378 | 160212.234 | 0.44 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0834450 | 2.27065 | 18314.065 | 99.52 | | ^3Au | 2 | 0.1150981 | 3.13198 | 25261.107 | 99.08 | | ^3Au | 3 | 0.6120750 | 16.65541 | 134334.937 | 1.06 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8720868707 2 ^1Ag -108.7908226971 3 ^1Ag -108.7418012347 1 ^3Ag -108.8687123894 2 ^3Ag -108.7438376354 3 ^3Ag -108.6965894550 1 ^1B3u -108.7752974533 2 ^1B3u -108.7290706975 3 ^1B3u -108.6833454858 1 ^3B3u -108.8286836722 2 ^3B3u -108.7605779234 3 ^3B3u -108.7410187288 1 ^1B2u -108.7752974533 2 ^1B2u -108.7290706975 3 ^1B2u -108.6833454858 1 ^3B2u -108.8286836722 2 ^3B2u -108.7605779234 3 ^3B2u -108.7410187288 1 ^1B1g -108.7908239109 2 ^1B1g -108.7418041607 3 ^1B1g -108.7270308197 1 ^3B1g -108.8687102247 2 ^3B1g -108.8166734990 3 ^3B1g -108.7057093796 1 ^1B1u -108.8858257359 2 ^1B1u -108.8758332566 3 ^1B1u -108.6389705542 1 ^3B1u -109.0150539184 2 ^3B1u -108.9473910886 3 ^3B1u -108.8096187118 1 ^1B2g -108.8736888266 2 ^1B2g -108.7669318212 3 ^1B2g -108.5510270413 1 ^3B2g -108.9132419275 2 ^3B2g -108.8063576165 3 ^3B2g -108.5315787670 1 ^1B3g -108.8736888266 2 ^1B3g -108.7669318212 3 ^1B3g -108.5510270413 1 ^3B3g -108.9132419275 2 ^3B3g -108.8063576165 3 ^3B3g -108.5315787670 1 ^1Au -108.9061932544 2 ^1Au -108.8858250592 3 ^1Au -108.3008607295 1 ^3Au -108.9473963680 2 ^3Au -108.9157433127 3 ^3Au -108.4187663711 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1596.554 319.530 Date and time (Linux) : Wed Oct 9 09:21:13 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 26 minutes 37 seconds Total wall time used in DALTON: 5 minutes 20 seconds Date and time (Linux) : Wed Oct 9 09:21:13 2019 Host name : nazare014.cluster