************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:26:04 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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 1.30000000 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 1.3000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000 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: 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.253859 0.000000 1.000000 0.000000 IC 13.253859 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38130.71 MHz ( 1.271903 cm-1) @ Nuclear repulsion energy : 18.846153846154 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: 0.03 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 -15.676106 -1.258018 -0.521574 Huckel EHT eigenvalues for symmetry : 2 -0.603900 Huckel EHT eigenvalues for symmetry : 3 -0.603900 Huckel EHT eigenvalues for symmetry : 5 -15.676958 -0.844796 -0.300148 Huckel EHT eigenvalues for symmetry : 6 -0.413500 Huckel EHT eigenvalues for symmetry : 7 -0.413500 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:26:04 2019 Host name : nazare086.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.619738059 1.88D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.015197 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.778376679 2.46D-01 -1.59D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009765 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.782686560 6.25D-02 -4.31D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011971 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.783025767 1.26D-02 -3.39D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011411 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.783040965 1.80D-03 -1.52D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011484 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.783041287 1.84D-04 -3.22D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011468 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.783041291 2.68D-05 -3.50D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011469 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.783041291 1.84D-06 -7.97D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011468 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.783041291 1.94D-07 -1.99D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.783041290925 1.94D-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 -15.76229870 -1.29158899 -0.59285462 0.84785218 0.92464054 1.85349357 2.39034041 3.74810461 2 B3u -0.51375247 0.91804219 1.70894212 3 B2u -0.51375247 0.91804219 1.70894212 4 B1g 1.85349357 5 B1u -15.76123149 -0.85577384 0.40972539 0.87338727 1.36417378 2.14383415 3.05367750 4.07477951 6 B2g 0.05305766 1.00955317 2.67923652 7 B3g 0.05305766 1.00955317 2.67923652 8 Au 2.14383415 E(LUMO) : 0.05305766 au (symmetry 7) - E(HOMO) : -0.51375247 au (symmetry 2) ------------------------------------------ gap : 0.56681013 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.783041290925 @ Nuclear repulsion: 18.846153846154 @ Electronic energy: -127.629195137079 @ Final gradient norm: 0.000000194400 Date and time (Linux) : Wed Oct 9 08:26:04 2019 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0019 -0.0064 0.4193 0.0605 -0.0000 0.1831 2 N :s 0.0010 0.6667 0.2067 1.7703 0.1517 -0.0000 0.7243 3 N :s 0.0010 -0.1260 0.1528 -2.2236 0.0139 0.0000 -0.7203 4 N :pz -0.0017 -0.2183 0.6733 0.1531 -0.8752 -0.0000 -0.5812 5 N :pz 0.0012 0.0575 -0.0649 -0.1164 1.2212 0.0000 0.6255 6 N :dxx -0.0005 -0.0043 0.0023 0.0995 -0.0239 -0.3429 0.2470 7 N :dyy -0.0005 -0.0043 0.0023 0.0995 -0.0239 0.3429 0.2470 8 N :dzz -0.0005 0.0166 -0.0210 0.1563 0.0908 0.0000 -0.3334 Orbital 8 1 N :s 0.2025 2 N :s 2.1560 3 N :s -0.3014 4 N :pz -0.0535 5 N :pz -0.0231 6 N :dxx -0.5572 7 N :dyy -0.5572 8 N :dzz -0.4813 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6083 -1.0441 0.1960 2 N :px 0.0264 1.1103 -0.0732 3 N :dxz -0.0382 0.0656 0.6253 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6083 -1.0441 0.1960 2 N :py 0.0264 1.1103 -0.0732 3 N :dyz -0.0382 0.0656 0.6253 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6858 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7072 0.0093 0.0115 -0.0797 0.6297 -0.0000 -0.2340 2 N :s 0.0005 0.7241 -0.3968 -0.3170 2.4591 -0.0000 -0.6430 3 N :s -0.0004 0.0170 -1.1233 -0.2237 -5.4758 0.0000 2.9037 4 N :pz -0.0016 0.2348 0.5522 -1.0151 -0.3004 0.0000 -0.5956 5 N :pz 0.0016 -0.0355 1.0446 1.6030 2.1121 -0.0000 -1.2556 6 N :dxx -0.0005 0.0006 -0.0044 -0.0114 0.1251 -0.3653 -0.3344 7 N :dyy -0.0005 0.0006 -0.0044 -0.0114 0.1251 0.3653 -0.3344 8 N :dzz -0.0000 -0.0077 0.0039 -0.1284 0.1074 -0.0000 0.6393 Orbital 8 1 N :s 0.0728 2 N :s 1.7142 3 N :s 1.3234 4 N :pz 0.3175 5 N :pz -0.7453 6 N :dxx -0.5968 7 N :dyy -0.5968 8 N :dzz -0.6990 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6594 -1.0521 0.0020 2 N :px 0.2103 1.4997 -0.3267 3 N :dxz 0.0116 0.0016 0.8784 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6594 -1.0521 0.0020 2 N :py 0.2103 1.4997 -0.3267 3 N :dyz 0.0116 0.0016 0.8784 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7306 Total CPU time used in SIRIUS : 0.08 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 08:26:04 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -109.2050312572042117 Iter. 1: Coupled cluster CC2 energy : -109.2041376137153037 Iter. 2: Coupled cluster CC2 energy : -109.2195943779251763 Iter. 3: Coupled cluster CC2 energy : -109.2228713738306567 Iter. 4: Coupled cluster CC2 energy : -109.2229196627550607 Iter. 5: Coupled cluster CC2 energy : -109.2229411088394926 Iter. 6: Coupled cluster CC2 energy : -109.2229423170109044 Iter. 7: Coupled cluster CC2 energy : -109.2229423927206682 Iter. 8: Coupled cluster CC2 energy : -109.2229424740165484 Iter. 9: Coupled cluster CC2 energy : -109.2229424368783555 Iter. 10: Coupled cluster CC2 energy : -109.2229424393148349 CC2 energy converged to within 0.10D-07 is -109.222942439315 Final 2-norm of the CC vector function: 2.34406038D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7830412909 Total MP2 energy: -109.2050312572 Total CC2 energy: -109.2229424393 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7752684292 21.0961270927 2 0.9585741098 26.0841283945 3 0.9810893004 26.6967978974 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.447674010117595 @@ 1 2 -108.264368329550521 @@ 1 3 -108.241853138917463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8880 % Double Excitation Contribution : 10.1120 % ||T1||/||T2|| : 2.9815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.936896 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.078580 | | 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.078658 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.159645 | | 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.078658 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.159644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.189619 Printed all double excitations greater than 0.063599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.5283 % Double Excitation Contribution : 33.4717 % ||T1||/||T2|| : 1.4098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.361349 | | 1 1 | 2 3 | 12 | | 0.252633 | | 2 2 | 1 1 | 16 | | -0.472609 | | 3 3 | 1 1 | 18 | | -0.472603 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.237373 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.407010 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.237369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.163130 Printed all double excitations greater than 0.115709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1365 % Double Excitation Contribution : 25.8635 % ||T1||/||T2|| : 1.6931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.605739 | | 3 3 | 1 1 | 18 | | 0.605742 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.321549 | | 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | 0.115304 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.321551 | | 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | -0.115305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.172205 Printed all double excitations greater than 0.101712 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7202243679 19.5983019928 2 0.9353577024 25.4523778129 3 0.9790539061 26.6414120021 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.502718071395677 @@ 1 2 -108.287584736945448 @@ 1 3 -108.243888533181348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9687 % Double Excitation Contribution (+/-): 0.9933 % / 2.0380 % ||T1||/||T2|| : 5.6559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.966671 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.039151 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.057062 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.073149 | | 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.039151 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.057062 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.073149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196945 Printed all double excitations greater than 0.034821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0414 % Double Excitation Contribution (+/-): 3.0121 % / 0.9465 % ||T1||/||T2|| : 4.9256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.647497 | | 1 1 | 2 3 | 12 | | -0.243116 | | 2 2 | 1 1 | 16 | | -0.469939 | | 3 3 | 1 1 | 18 | | -0.469939 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.149346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196001 Printed all double excitations greater than 0.039792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5087 % Double Excitation Contribution (+/-): 0.4278 % / 10.0635 % ||T1||/||T2|| : 2.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.666422 | | 3 3 | 1 1 | 18 | | 0.666422 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.295240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064781 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.961 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4837675633 13.1639850328 2 0.9892516463 26.9189066284 3 1.0431968189 28.3868294464 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.739174876033275 @@ 2 2 -108.233690792994281 @@ 2 3 -108.179745620388587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6775 % Double Excitation Contribution : 13.3225 % ||T1||/||T2|| : 2.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.923051 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.111886 | | 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.081930 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.215604 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.175283 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.083459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.186202 Printed all double excitations greater than 0.073000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6529 % Double Excitation Contribution : 13.3471 % ||T1||/||T2|| : 2.5480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.911571 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.190473 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.169314 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.114973 | | 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.098188 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | -0.087442 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | -0.085481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.186175 Printed all double excitations greater than 0.073067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6043 % Double Excitation Contribution : 5.3957 % ||T1||/||T2|| : 4.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.962530 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.056089 | | 5 5 2 1 | 4 6 1 3 | 13 18 | 1073 | -0.052717 | | 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.099077 | | 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.092690 | | 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.056088 | | 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | 0.047917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046457 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3951475583 10.7525120284 2 0.9652066587 26.2646092309 3 1.0115200253 27.5248600448 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.827794881018491 @@ 2 2 -108.257735780650805 @@ 2 3 -108.211422414004474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2684 % Double Excitation Contribution (+/-): 0.6972 % / 2.0344 % ||T1||/||T2|| : 5.9673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979383 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.040089 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.059982 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.059559 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.078089 | | 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.039024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4579 % Double Excitation Contribution (+/-): 1.5576 % / 3.9846 % ||T1||/||T2|| : 4.1284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.330384 | | 2 1 | 1 3 | 5 | | 0.900207 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.122810 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.094101 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.098224 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.050422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194379 Printed all double excitations greater than 0.047084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1622 % Double Excitation Contribution (+/-): 0.5035 % / 1.3343 % ||T1||/||T2|| : 7.3084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.935773 | | 2 1 | 1 3 | 5 | | -0.288088 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.048847 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.030609 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.030377 | | 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | 0.028951 | | 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | -0.028951 | | 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | 0.031385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027113 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.961 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4837683163 13.1640055248 2 0.9892516741 26.9189073836 3 1.0431969686 28.3868335200 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.739174122966176 @@ 3 2 -108.233690765241604 @@ 3 3 -108.179745470688317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6776 % Double Excitation Contribution : 13.3224 % ||T1||/||T2|| : 2.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.923051 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.081922 | | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.111882 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.175285 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.215604 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.083463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.186202 Printed all double excitations greater than 0.073000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6529 % Double Excitation Contribution : 13.3471 % ||T1||/||T2|| : 2.5480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.911571 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.169315 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.190473 | | 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.098187 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.114972 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.085480 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.087441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.186175 Printed all double excitations greater than 0.073067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6046 % Double Excitation Contribution : 5.3954 % ||T1||/||T2|| : 4.1874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.962531 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.056080 | | 7 6 1 2 | 1 2 3 1 | 7 20 | 1107 | 0.052720 | | 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | 0.092689 | | 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | 0.099076 | | 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | -0.047917 | | 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | -0.056088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046456 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3951474699 10.7525096235 2 0.9652065636 26.2646066447 3 1.0115200637 27.5248610892 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.827794969396265 @@ 3 2 -108.257735875692731 @@ 3 3 -108.211422375621865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2684 % Double Excitation Contribution (+/-): 0.6972 % / 2.0344 % ||T1||/||T2|| : 5.9673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979383 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.040089 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.078089 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.059982 | | 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.039024 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.059559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4579 % Double Excitation Contribution (+/-): 1.5576 % / 3.9846 % ||T1||/||T2|| : 4.1284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.330384 | | 3 1 | 1 3 | 5 | | 0.900207 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.098222 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.122810 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.050422 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.094103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194379 Printed all double excitations greater than 0.047084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1620 % Double Excitation Contribution (+/-): 0.5033 % / 1.3346 % ||T1||/||T2|| : 7.3081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.935765 | | 3 1 | 1 3 | 5 | | 0.288114 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.030400 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.048855 | | 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | -0.031389 | | 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | -0.028955 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.030586 | | 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | -0.028956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027114 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9810894089 26.6968008493 2 0.9888303854 26.9074435363 3 1.1336202410 30.8473759273 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.241853030436104 @@ 4 2 -108.234112053890456 @@ 4 3 -108.089322198267880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3186 % Double Excitation Contribution : 38.6814 % ||T1||/||T2|| : 1.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.550888 | | 3 2 | 1 1 | 4 | | -0.550896 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.313381 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.271493 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.313377 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.271489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.156612 Printed all double excitations greater than 0.124389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.7064 % Double Excitation Contribution : 37.2936 % ||T1||/||T2|| : 1.2967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.557313 | | 3 2 | 1 1 | 4 | | -0.557299 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.288353 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.288354 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.288362 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.288361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.158375 Printed all double excitations greater than 0.122137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.682930 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.729169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9790537450 26.6414076167 2 0.9877527029 26.8781183043 3 1.1336201373 30.8473731051 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.243888694341052 @@ 4 2 -108.235189736367374 @@ 4 3 -108.089322301984140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5087 % Double Excitation Contribution (+/-): 0.4278 % / 10.0635 % ||T1||/||T2|| : 2.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.666427 | | 3 2 | 1 1 | 4 | | 0.666417 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.159968 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.135270 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.159971 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.135272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.189218 Printed all double excitations greater than 0.064780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5614 % Double Excitation Contribution (+/-): 0.4374 % / 13.0012 % ||T1||/||T2|| : 2.5380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.654759 | | 3 2 | 1 1 | 4 | | 0.654805 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.194112 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.142212 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.194100 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.142202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.186077 Printed all double excitations greater than 0.073317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.624613 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.780075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2913238979 7.9273265144 2 0.4401834509 11.9780010041 3 0.6747817753 18.3617461468 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.931618541446909 @@ 5 2 -108.782758988459349 @@ 5 3 -108.548160663967877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7446 % Double Excitation Contribution : 2.2554 % ||T1||/||T2|| : 6.5831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.696175 | | 7 3 | 1 1 | 22 | | -0.696175 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.033730 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.036055 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.036055 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.033730 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.040355 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.040355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2039 % Double Excitation Contribution : 2.7961 % ||T1||/||T2|| : 5.8961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | -0.506900 | | 6 2 | 1 1 | 19 | | 0.582995 | | 7 3 | 1 1 | 22 | | 0.582995 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.035222 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.051035 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.051035 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037543 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3762 % Double Excitation Contribution : 5.6238 % ||T1||/||T2|| : 4.0965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.857734 | | 6 2 | 1 1 | 19 | | 0.276959 | | 7 3 | 1 1 | 22 | | 0.276959 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.062578 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.074686 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104609 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.194295 Printed all double excitations greater than 0.047429 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1745143173 4.7487761390 2 0.2217634636 6.0344908120 3 0.5209487788 14.1757373728 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.048428121986220 @@ 5 2 -109.001178975704789 @@ 5 3 -108.701993660546762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5124 % Double Excitation Contribution (+/-): 0.1701 % / 0.3175 % ||T1||/||T2|| : 14.2857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698312 | | 7 3 | 1 1 | 22 | | 0.698312 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.014473 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4854 % Double Excitation Contribution (+/-): 0.1281 % / 0.3865 % ||T1||/||T2|| : 13.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.700448 | | 7 3 | 1 1 | 22 | | 0.700448 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014749 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6312 % Double Excitation Contribution (+/-): 0.4516 % / 0.9173 % ||T1||/||T2|| : 8.4885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.973930 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046554 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046554 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037362 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023399 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2558977266 6.9633313558 2 0.6076707532 16.5355623390 3 0.8415434030 22.8995608685 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.967044712759474 @@ 6 2 -108.615271686097202 @@ 6 3 -108.381399036311890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6957 % Double Excitation Contribution : 5.3043 % ||T1||/||T2|| : 4.2252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.967488 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074218 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.127262 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.194623 Printed all double excitations greater than 0.046062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7982 % Double Excitation Contribution : 2.2018 % ||T1||/||T2|| : 6.6646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.970634 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.032214 | | 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.036145 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.042575 | | 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.030233 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.030171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0079 % Double Excitation Contribution : 14.9921 % ||T1||/||T2|| : 2.3812 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 | | 0.898254 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.269873 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.177011 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.184399 Printed all double excitations greater than 0.077439 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2146710068 5.8414952436 2 0.5528312231 15.0433028160 3 0.8142254344 22.1562011296 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.008271432557905 @@ 6 2 -108.670111216177901 @@ 6 3 -108.408717004891841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5942 % Double Excitation Contribution (+/-): 0.4442 % / 0.9615 % ||T1||/||T2|| : 8.3747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.986073 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026658 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.040061 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.051554 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.040042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4302 % Double Excitation Contribution (+/-): 0.1262 % / 0.4437 % ||T1||/||T2|| : 13.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.966421 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.015098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6542 % Double Excitation Contribution (+/-): 0.3533 % / 1.9925 % ||T1||/||T2|| : 6.4521 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 | | 0.960359 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.031395 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033495 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.085299 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.035036 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.047274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197640 Printed all double excitations greater than 0.030632 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2558977266 6.9633313558 2 0.6076707532 16.5355623390 3 0.8415434030 22.8995608685 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.967044712759474 @@ 7 2 -108.615271686097202 @@ 7 3 -108.381399036311905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6957 % Double Excitation Contribution : 5.3043 % ||T1||/||T2|| : 4.2252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.967488 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074218 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.127262 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.194623 Printed all double excitations greater than 0.046062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7982 % Double Excitation Contribution : 2.2018 % ||T1||/||T2|| : 6.6646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.970634 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.032214 | | 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.036145 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.042575 | | 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.030233 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.030171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0079 % Double Excitation Contribution : 14.9921 % ||T1||/||T2|| : 2.3812 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 | | 0.898254 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.269873 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.177011 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.184399 Printed all double excitations greater than 0.077439 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2146710068 5.8414952436 2 0.5528312231 15.0433028160 3 0.8142254344 22.1562011296 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.008271432557905 @@ 7 2 -108.670111216177901 @@ 7 3 -108.408717004891841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5942 % Double Excitation Contribution (+/-): 0.4442 % / 0.9615 % ||T1||/||T2|| : 8.3747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.986073 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026658 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.040061 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.040042 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.051554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4302 % Double Excitation Contribution (+/-): 0.1262 % / 0.4437 % ||T1||/||T2|| : 13.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.966421 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.015098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6542 % Double Excitation Contribution (+/-): 0.3533 % / 1.9925 % ||T1||/||T2|| : 6.4521 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 | | 0.960359 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.031395 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033495 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.035036 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.085299 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.047274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197640 Printed all double excitations greater than 0.030632 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2647467180 7.2041246619 2 0.2913235243 7.9273163502 3 1.1488541693 31.2619122015 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.958195721312393 @@ 8 2 -108.931618914974422 @@ 8 3 -108.074088270035205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2332 % Double Excitation Contribution : 1.7668 % ||T1||/||T2|| : 7.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.697268 | | 7 2 | 1 1 | 4 | | 0.697271 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.030379 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.029063 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.029058 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.030384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7446 % Double Excitation Contribution : 2.2554 % ||T1||/||T2|| : 6.5832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.696158 | | 7 2 | 1 1 | 4 | | 0.696192 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.032423 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.032418 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.040355 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.040350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6607 % Double Excitation Contribution : 8.3393 % ||T1||/||T2|| : 3.3153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.673728 | | 7 2 | 2 1 | 5 | | 0.673730 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.095342 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.111977 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.111978 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.095341 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.065597 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.065598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191479 Printed all double excitations greater than 0.057756 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2217570628 6.0343166382 2 0.2599837413 7.0745174742 3 1.1398562095 31.0170652607 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.001185376475675 @@ 8 2 -108.962958697965576 @@ 8 3 -108.083086229819074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4852 % Double Excitation Contribution (+/-): 0.1282 % / 0.3866 % ||T1||/||T2|| : 13.9013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700445 | | 7 2 | 1 1 | 4 | | 0.700450 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.015634 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.015633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3023 % Double Excitation Contribution (+/-): 0.1554 % / 0.5423 % ||T1||/||T2|| : 11.9301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700976 | | 7 2 | 1 1 | 4 | | -0.700974 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.017546 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.017544 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.020016 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.020016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9092 % Double Excitation Contribution (+/-): 0.3696 % / 1.7212 % ||T1||/||T2|| : 6.8431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.694856 | | 7 2 | 2 1 | 5 | | 0.694880 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.042111 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.050530 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.050530 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.042110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028919 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.2229424393148349 Iter. 1: Coupled cluster CCSD energy : -109.1269075139613847 Iter. 2: Coupled cluster CCSD energy : -109.1586061042994089 Iter. 3: Coupled cluster CCSD energy : -109.1637599812384849 Iter. 4: Coupled cluster CCSD energy : -109.1676939722423754 Iter. 5: Coupled cluster CCSD energy : -109.1683819996043212 Iter. 6: Coupled cluster CCSD energy : -109.1685015265316565 Iter. 7: Coupled cluster CCSD energy : -109.1685385054378941 Iter. 8: Coupled cluster CCSD energy : -109.1685414806803607 Iter. 9: Coupled cluster CCSD energy : -109.1685401533343338 Iter. 10: Coupled cluster CCSD energy : -109.1685402997987069 Iter. 11: Coupled cluster CCSD energy : -109.1685399243617525 Iter. 12: Coupled cluster CCSD energy : -109.1685400681421072 Iter. 13: Coupled cluster CCSD energy : -109.1685400273439370 Iter. 14: Coupled cluster CCSD energy : -109.1685400377446342 Iter. 15: Coupled cluster CCSD energy : -109.1685400390316687 CCSD energy converged to within 0.10D-07 is -109.168540039032 Final 2-norm of the CC vector function: 2.40516522D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7830412909 Total RSTAR energy: -109.2229424393 Total CCSD energy: -109.1685400390 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4136564698 11.2561651293 2 0.4806519708 13.0792054500 3 0.5590986797 15.2138489856 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.754883569281546 @@ 1 2 -108.687888068185160 @@ 1 3 -108.609441359295701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5614 % Double Excitation Contribution : 99.4386 % ||T1||/||T2|| : 0.0751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.045137 | | 3 3 | 1 1 | 18 | | 0.045138 | | 5 5 | 1 2 | 26 | | -0.030378 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.388460 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.388460 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.778982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.014985 Printed all double excitations greater than 0.199438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284432 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568870 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284431 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284433 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568872 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 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 : 15.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1239 % Double Excitation Contribution : 99.8761 % ||T1||/||T2|| : 0.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.023450 | | 2 2 | 2 1 | 17 | | 0.007914 | | 3 3 | 1 1 | 18 | | 0.023450 | | 3 3 | 2 1 | 19 | | -0.007914 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.691525 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.691524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.007039 Printed all double excitations greater than 0.199876 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4125872657 11.2270706075 2 0.6103275273 16.6078568385 3 0.6146785789 16.7262549759 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.755952773315556 @@ 1 2 -108.558212511758541 @@ 1 3 -108.553861460136574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1262 % Double Excitation Contribution (+/-): 0.0471 % / 99.8268 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.024393 | | 3 3 | 1 1 | 18 | | 0.024393 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.007104 Printed all double excitations greater than 0.199874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6058 % Double Excitation Contribution (+/-): 7.2444 % / 86.1498 % ||T1||/||T2|| : 0.2660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.173484 | | 2 2 | 2 1 | 17 | | -0.053614 | | 3 3 | 1 1 | 18 | | -0.173484 | | 3 3 | 2 1 | 19 | | 0.053614 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.893586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.051404 Printed all double excitations greater than 0.193281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6850 % Double Excitation Contribution (+/-): 83.2219 % / 10.0931 % ||T1||/||T2|| : 0.2677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.146842 | | 3 3 | 1 1 | 18 | | 0.146842 | | 5 5 | 1 2 | 26 | | 0.137407 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.195424 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.195424 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.871061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.051711 Printed all double excitations greater than 0.193199 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 2 6.48800821D-01 8.79621652D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 6.48800821D-01-8.79621652D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.44033131 2 0.64880082 3 0.64880082 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00879622 3 -0.00879622 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4350299345 11.8377666909 2 0.5703359415 15.5196304320 3 0.6089737000 16.5710173251 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.733510104518274 @@ 2 2 -108.598204097564064 @@ 2 3 -108.559566339009336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9764 % Double Excitation Contribution : 45.0236 % ||T1||/||T2|| : 1.1050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.734355 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.510153 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.184111 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.332441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.148292 Printed all double excitations greater than 0.134199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6927 % Double Excitation Contribution : 65.3073 % ||T1||/||T2|| : 0.7288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.584659 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.297774 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.365876 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.598040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.117801 Printed all double excitations greater than 0.161626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2111 % Double Excitation Contribution : 90.7889 % ||T1||/||T2|| : 0.3185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.296278 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493224 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212581 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.754990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.060700 Printed all double excitations greater than 0.190566 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3827361222 10.4147796734 2 0.4672216545 12.7137479517 3 0.5292007746 14.4002856009 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.785803916787984 @@ 2 2 -108.701318384537217 @@ 2 3 -108.639339264466017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8217 % Double Excitation Contribution (+/-): 0.1162 % / 4.0621 % ||T1||/||T2|| : 4.7889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.971354 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.044347 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051852 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.128039 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.092914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195777 Printed all double excitations greater than 0.040882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5798 % Double Excitation Contribution (+/-): 13.7480 % / 84.6723 % ||T1||/||T2|| : 0.1267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.097665 | | 2 1 | 2 3 | 6 | | 0.028601 | | 6 5 | 1 2 | 16 | | -0.061485 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.611726 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.362488 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.654387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.025138 Printed all double excitations greater than 0.198414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5021 % Double Excitation Contribution (+/-): 37.9261 % / 48.5717 % ||T1||/||T2|| : 0.3951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.363491 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.604941 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.525085 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.426827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.073491 Printed all double excitations greater than 0.186008 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 2 6.48799735D-01 8.79699164D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 6.48799735D-01-8.79699164D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.44033111 2 0.64879974 3 0.64879974 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00879699 3 -0.00879699 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4350299345 11.8377666904 2 0.5703359429 15.5196304704 3 0.6089736992 16.5710173037 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.733510104535398 @@ 3 2 -108.598204096152998 @@ 3 3 -108.559566339796035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9764 % Double Excitation Contribution : 45.0236 % ||T1||/||T2|| : 1.1050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.734355 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.184110 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.510154 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.332441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.148292 Printed all double excitations greater than 0.134199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6927 % Double Excitation Contribution : 65.3073 % ||T1||/||T2|| : 0.7288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.584659 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.297794 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.598021 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.365896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.117801 Printed all double excitations greater than 0.161626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2111 % Double Excitation Contribution : 90.7889 % ||T1||/||T2|| : 0.3185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | -0.296278 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.212539 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493182 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.755032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.060700 Printed all double excitations greater than 0.190566 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3827361264 10.4147797864 2 0.4672216473 12.7137477567 3 0.5292008134 14.4002866575 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.785803912637263 @@ 3 2 -108.701318391702415 @@ 3 3 -108.639339225638068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8217 % Double Excitation Contribution (+/-): 0.1162 % / 4.0621 % ||T1||/||T2|| : 4.7889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.971354 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.044347 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.128038 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051853 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.092915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195777 Printed all double excitations greater than 0.040882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5798 % Double Excitation Contribution (+/-): 13.7480 % / 84.6721 % ||T1||/||T2|| : 0.1267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.097666 | | 3 1 | 2 3 | 6 | | 0.028600 | | 7 5 | 1 2 | 16 | | -0.061490 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.611856 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.362488 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.654256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.025138 Printed all double excitations greater than 0.198414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5023 % Double Excitation Contribution (+/-): 37.9261 % / 48.5716 % ||T1||/||T2|| : 0.3951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.363493 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.524658 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.604940 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.427253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.073491 Printed all double excitations greater than 0.186008 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4806518795 13.0792029642 2 0.5590987043 15.2138496551 3 0.5724614702 15.5774690104 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.687888159534154 @@ 4 2 -108.609441334692889 @@ 4 3 -108.596078568852704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494349 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494349 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494349 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 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 : 15.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0629 % Double Excitation Contribution : 99.9371 % ||T1||/||T2|| : 0.0251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.016716 | | 2 3 | 2 1 | 7 | | 0.005643 | | 3 2 | 1 1 | 4 | | -0.016716 | | 3 2 | 2 1 | 5 | | 0.005643 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.520991 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.464992 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.520991 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.464991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.005018 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4588 % Double Excitation Contribution : 97.5412 % ||T1||/||T2|| : 0.1588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.105180 | | 2 3 | 2 1 | 7 | | -0.034534 | | 3 2 | 1 1 | 4 | | 0.105180 | | 3 2 | 2 1 | 5 | | -0.034534 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.267851 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.436716 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.478616 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.436716 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.478617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.031361 Printed all double excitations greater than 0.197526 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4125872561 11.2270703466 2 0.4719961887 12.8436696355 3 0.5796649074 15.7734845074 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.755952782904615 @@ 4 2 -108.696543850361365 @@ 4 3 -108.588875131664167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1262 % Double Excitation Contribution (+/-): 0.0471 % / 99.8267 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.024393 | | 3 2 | 1 1 | 4 | | 0.024395 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495937 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.488315 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495937 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.488315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.007104 Printed all double excitations greater than 0.199874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4521 % Double Excitation Contribution (+/-): 0.1151 % / 99.4328 % ||T1||/||T2|| : 0.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.045924 | | 3 2 | 1 1 | 4 | | 0.045922 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.501297 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480288 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.501296 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.480287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.013448 Printed all double excitations greater than 0.199547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2372 % Double Excitation Contribution (+/-): 2.2522 % / 95.5105 % ||T1||/||T2|| : 0.1513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.099637 | | 2 3 | 2 1 | 7 | | 0.035477 | | 3 2 | 1 1 | 4 | | 0.099637 | | 3 2 | 2 1 | 5 | | -0.035479 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.788108 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.260738 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.252116 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.260746 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.252123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.029915 Printed all double excitations greater than 0.197750 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550352098 6.9398610810 2 0.4303915839 11.7115507505 3 0.7002695767 19.0553045016 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.913504829229709 @@ 5 2 -108.738148455120381 @@ 5 3 -108.468270462350276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2329 % Double Excitation Contribution : 3.7671 % ||T1||/||T2|| : 5.0543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.690200 | | 7 3 | 1 1 | 22 | | -0.690200 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.060407 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040312 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040312 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.060407 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.057321 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.050369 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.057321 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.050369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5080 % Double Excitation Contribution : 3.4920 % ||T1||/||T2|| : 5.2571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | -0.548006 | | 6 2 | 1 1 | 19 | | 0.558014 | | 7 3 | 1 1 | 22 | | 0.558014 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.040735 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.045688 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.045688 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.054016 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.054016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7431 % Double Excitation Contribution : 7.2569 % ||T1||/||T2|| : 3.5749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.806213 | | 6 2 | 1 1 | 19 | | 0.314065 | | 7 3 | 1 1 | 22 | | 0.314065 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.058146 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.067684 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.093956 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.093956 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.074994 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.074178 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.074994 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.074178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.192606 Printed all double excitations greater than 0.053877 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1214173692 3.3039346843 2 0.1834034346 4.9906613235 3 0.5026415957 13.6775735805 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.047122669786731 @@ 5 2 -108.985136604461147 @@ 5 3 -108.665898443332594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5034 % Double Excitation Contribution (+/-): 0.1417 % / 0.3549 % ||T1||/||T2|| : 14.1545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697963 | | 7 3 | 1 1 | 22 | | 0.697963 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014623 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4390 % Double Excitation Contribution (+/-): 0.0775 % / 0.4835 % ||T1||/||T2|| : 13.3140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.700105 | | 7 3 | 1 1 | 22 | | 0.700105 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.018022 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.018022 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015299 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5336 % Double Excitation Contribution (+/-): 0.2046 % / 1.2619 % ||T1||/||T2|| : 8.1971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.968501 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.042231 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.042231 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.035486 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.035486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024219 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2440686911 6.6414469281 2 0.5675421713 15.4436080786 3 0.7058921588 19.2083027435 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.924471347897210 @@ 6 2 -108.600997867731948 @@ 6 3 -108.462647880246280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3055 % Double Excitation Contribution : 5.6945 % ||T1||/||T2|| : 4.0695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.965351 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066354 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.144007 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.085078 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194222 Printed all double excitations greater than 0.047726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1544 % Double Excitation Contribution : 4.8456 % ||T1||/||T2|| : 4.4314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.950607 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.111548 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195094 Printed all double excitations greater than 0.044025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.2266 % Double Excitation Contribution : 53.7734 % ||T1||/||T2|| : 0.9272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | -0.154728 | | 6 1 | 1 2 | 4 | | 0.640652 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.541049 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.187258 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.401247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.135980 Printed all double excitations greater than 0.146661 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1971916175 5.3658568671 2 0.5134336712 13.9712408928 3 0.6904370118 18.7877468019 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.971348421520872 @@ 6 2 -108.655106367853875 @@ 6 3 -108.478103027194436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7972 % Double Excitation Contribution (+/-): 0.2012 % / 1.0016 % ||T1||/||T2|| : 9.0631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.986750 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023499 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033267 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.050923 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.024430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0362 % Double Excitation Contribution (+/-): 0.1030 % / 0.8608 % ||T1||/||T2|| : 10.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.963498 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.039263 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.020738 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.033020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.1670 % Double Excitation Contribution (+/-): 6.6816 % / 50.1513 % ||T1||/||T2|| : 0.8715 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 | | 0.639134 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.396047 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.249063 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.546567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.131403 Printed all double excitations greater than 0.150775 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2440686911 6.6414469281 2 0.5675421713 15.4436080786 3 0.7058921588 19.2083027435 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.924471347897210 @@ 7 2 -108.600997867731948 @@ 7 3 -108.462647880246280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3055 % Double Excitation Contribution : 5.6945 % ||T1||/||T2|| : 4.0695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.965351 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066354 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.144007 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.085078 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194222 Printed all double excitations greater than 0.047726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1544 % Double Excitation Contribution : 4.8456 % ||T1||/||T2|| : 4.4314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.950607 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.111548 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.066436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195094 Printed all double excitations greater than 0.044025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.2266 % Double Excitation Contribution : 53.7734 % ||T1||/||T2|| : 0.9272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | -0.154728 | | 7 1 | 1 2 | 4 | | 0.640652 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.541049 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.187258 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.401247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.135980 Printed all double excitations greater than 0.146661 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1971916175 5.3658568671 2 0.5134336712 13.9712408928 3 0.6904370118 18.7877468019 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.971348421520887 @@ 7 2 -108.655106367853875 @@ 7 3 -108.478103027194436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7972 % Double Excitation Contribution (+/-): 0.2012 % / 1.0016 % ||T1||/||T2|| : 9.0631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.986750 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023499 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033267 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.024430 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.050923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0362 % Double Excitation Contribution (+/-): 0.1030 % / 0.8608 % ||T1||/||T2|| : 10.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.963498 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.039263 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.020738 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.033020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.1670 % Double Excitation Contribution (+/-): 6.6816 % / 50.1513 % ||T1||/||T2|| : 0.8715 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 | | 0.639134 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.396047 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.249063 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.546567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.131403 Printed all double excitations greater than 0.150775 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2345824465 6.3833130814 2 0.2550353695 6.9398654267 3 0.9390542637 25.5529663631 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.933957592504711 @@ 8 2 -108.913504669529516 @@ 8 3 -108.229485775348607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6103 % Double Excitation Contribution : 2.3897 % ||T1||/||T2|| : 6.3911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.694699 | | 7 2 | 1 1 | 4 | | 0.694699 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.031952 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.031953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197596 Printed all double excitations greater than 0.030917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2328 % Double Excitation Contribution : 3.7672 % ||T1||/||T2|| : 5.0542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.690202 | | 7 2 | 1 1 | 4 | | 0.690199 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.057318 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.050391 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.057318 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.050390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0822 % Double Excitation Contribution : 99.9178 % ||T1||/||T2|| : 0.0287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.014668 | | 6 3 | 2 1 | 8 | | 0.013797 | | 7 2 | 1 1 | 4 | | 0.014668 | | 7 2 | 2 1 | 5 | | -0.013794 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.682223 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.682220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.005735 Printed all double excitations greater than 0.199918 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1834035228 4.9906637233 2 0.2197734239 5.9803390776 3 0.7515812449 20.4515660202 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.985136516270288 @@ 8 2 -108.948766615105924 @@ 8 3 -108.416958794125208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4390 % Double Excitation Contribution (+/-): 0.0775 % / 0.4835 % ||T1||/||T2|| : 13.3140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700103 | | 7 2 | 1 1 | 4 | | 0.700106 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015294 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0412 % Double Excitation Contribution (+/-): 0.0956 % / 0.8632 % ||T1||/||T2|| : 10.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.699692 | | 7 2 | 1 1 | 4 | | -0.699692 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.028653 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.025025 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.028653 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.025025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4285 % Double Excitation Contribution (+/-): 0.3413 % / 98.2302 % ||T1||/||T2|| : 0.1204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.050223 | | 8 1 | 1 3 | 3 | | -0.107510 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.690371 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.690377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.023904 Printed all double excitations greater than 0.198566 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.1685400390316687 Iter. 1: Coupled cluster CC3 energy : -109.2001304299240019 Iter. 2: Coupled cluster CC3 energy : -109.1930527779060043 Iter. 3: Coupled cluster CC3 energy : -109.1942105135295549 Iter. 4: Coupled cluster CC3 energy : -109.1944557067312331 Iter. 5: Coupled cluster CC3 energy : -109.1945729657170006 Iter. 6: Coupled cluster CC3 energy : -109.1946233765140732 Iter. 7: Coupled cluster CC3 energy : -109.1946395444478810 Iter. 8: Coupled cluster CC3 energy : -109.1946405631612720 Iter. 9: Coupled cluster CC3 energy : -109.1946407504641314 Iter. 10: Coupled cluster CC3 energy : -109.1946407228664953 Iter. 11: Coupled cluster CC3 energy : -109.1946408007235618 Iter. 12: Coupled cluster CC3 energy : -109.1946408106234259 CC3 energy converged to within 0.10D-07 is -109.194640810623 Final 2-norm of the CC vector function: 1.53821493D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7830412909 Total RSTAR energy: -109.1685400390 Total CC3 energy: -109.1946408106 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.559099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3495087151 9.5106159317 2 0.4257590896 11.5854941684 3 0.4863238186 13.2335442773 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.845132095507907 @@ 1 2 -108.768881721009237 @@ 1 3 -108.708316992063956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4059 % Double Excitation Contribution : 99.5941 % ||T1||/||T2|| : 0.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.039852 | | 2 2 | 2 1 | 17 | | -0.013532 | | 3 3 | 1 1 | 18 | | 0.039852 | | 3 3 | 2 1 | 19 | | -0.013532 | | 5 5 | 1 2 | 26 | | -0.017882 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.385734 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.385734 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.781163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.012743 Printed all double excitations greater than 0.199594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284429 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568860 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284429 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284431 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568861 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 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 : 13.2335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0800 % Double Excitation Contribution : 99.9200 % ||T1||/||T2|| : 0.0283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | -0.015115 | | 2 2 | 1 1 | 16 | | 0.015480 | | 2 2 | 2 1 | 17 | | -0.006600 | | 3 3 | 1 1 | 18 | | -0.015480 | | 3 3 | 2 1 | 19 | | 0.006600 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.271573 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.271573 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.610279 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.610279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.005657 Printed all double excitations greater than 0.199920 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= 0.486324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351328 9.560128 2 0.427372 11.629385 3 0.488917 13.304096 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= 0.488917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351267 9.558463 2 0.427316 11.627858 3 0.488829 13.301721 Converged root to diff. 0.000087 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.705811534733442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4103 % Double Excitation Contribution : 99.5897 % ||T1||/||T2|| : 0.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.040024 | | 2 2 | 2 1 | 17 | | -0.013573 | | 3 3 | 1 1 | 18 | | 0.040024 | | 3 3 | 2 1 | 19 | | -0.013573 | | 5 5 | 1 2 | 26 | | -0.018284 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.385786 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.385786 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.781071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.012811 Printed all double excitations greater than 0.199589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284431 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568855 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284431 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284430 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568849 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 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 : 13.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0736 % Double Excitation Contribution : 99.9264 % ||T1||/||T2|| : 0.0271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | -0.014408 | | 2 2 | 1 1 | 16 | | 0.014887 | | 2 2 | 2 1 | 17 | | -0.006283 | | 3 3 | 1 1 | 18 | | -0.014887 | | 3 3 | 2 1 | 19 | | 0.006283 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.257987 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.257987 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.617672 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.617672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.005424 Printed all double excitations greater than 0.199926 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= 0.427316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352743 9.598627 2 0.428627 11.663538 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= 0.428627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352713 9.597816 2 0.428600 11.662793 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.766041031989161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4136 % Double Excitation Contribution : 99.5864 % ||T1||/||T2|| : 0.0644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.040155 | | 2 2 | 2 1 | 17 | | -0.013605 | | 3 3 | 1 1 | 18 | | 0.040155 | | 3 3 | 2 1 | 19 | | -0.013605 | | 5 5 | 1 2 | 26 | | -0.018577 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.385816 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.385816 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.781007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.012862 Printed all double excitations greater than 0.199586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284429 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568852 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284429 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284428 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568847 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 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= 0.352713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354460 9.645353 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354422 9.644320 Converged root to diff. 0.000038 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.840218565573224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4176 % Double Excitation Contribution : 99.5824 % ||T1||/||T2|| : 0.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.040314 | | 2 2 | 2 1 | 17 | | -0.013644 | | 3 3 | 1 1 | 18 | | 0.040314 | | 3 3 | 2 1 | 19 | | -0.013644 | | 5 5 | 1 2 | 26 | | -0.018932 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.385869 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.385869 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.780916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.012924 Printed all double excitations greater than 0.199582 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.614679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3507563475 9.5445657354 2 0.5331284601 14.5071633603 3 0.5339868917 14.5305224742 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.843884463141563 @@ 1 2 -108.661512350551376 @@ 1 3 -108.660653918885174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1136 % Double Excitation Contribution (+/-): 0.0463 % / 99.8401 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.023197 | | 3 3 | 1 1 | 18 | | 0.023197 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006741 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6062 % Double Excitation Contribution (+/-): 86.5318 % / 10.8620 % ||T1||/||T2|| : 0.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.078120 | | 2 2 | 2 1 | 17 | | -0.032700 | | 3 3 | 1 1 | 18 | | 0.078120 | | 3 3 | 2 1 | 19 | | -0.032700 | | 5 5 | 1 2 | 26 | | 0.104714 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.204454 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.204454 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.885734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.032287 Printed all double excitations greater than 0.197377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9178 % Double Excitation Contribution (+/-): 7.7705 % / 89.3117 % ||T1||/||T2|| : 0.1734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.112313 | | 2 2 | 2 1 | 17 | | -0.044044 | | 3 3 | 1 1 | 18 | | -0.112313 | | 3 3 | 2 1 | 19 | | 0.044044 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.909660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.034163 Printed all double excitations greater than 0.197061 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= 0.533987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352774 9.599459 2 0.535920 14.583138 3 0.536584 14.601206 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= 0.536584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352710 9.597730 2 0.535833 14.580770 3 0.536504 14.599011 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 -108.658136996455383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1140 % Double Excitation Contribution (+/-): 0.0463 % / 99.8397 % ||T1||/||T2|| : 0.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.023239 | | 3 3 | 1 1 | 18 | | 0.023239 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006752 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6907 % Double Excitation Contribution (+/-): 86.4637 % / 10.8455 % ||T1||/||T2|| : 0.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.080307 | | 2 2 | 2 1 | 17 | | -0.032957 | | 3 3 | 1 1 | 18 | | 0.080307 | | 3 3 | 2 1 | 19 | | -0.032957 | | 5 5 | 1 2 | 26 | | 0.105228 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.204285 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.204285 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.885430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.032807 Printed all double excitations greater than 0.197291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0163 % Double Excitation Contribution (+/-): 7.7531 % / 89.2306 % ||T1||/||T2|| : 0.1764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.114379 | | 2 2 | 2 1 | 17 | | -0.044311 | | 3 3 | 1 1 | 18 | | -0.114379 | | 3 3 | 2 1 | 19 | | 0.044311 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.909276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.034735 Printed all double excitations greater than 0.196961 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= 0.535833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352728 9.598230 2 0.535857 14.581408 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.658783893805932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1140 % Double Excitation Contribution (+/-): 0.0463 % / 99.8397 % ||T1||/||T2|| : 0.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.023239 | | 3 3 | 1 1 | 18 | | 0.023239 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006752 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6907 % Double Excitation Contribution (+/-): 86.4637 % / 10.8455 % ||T1||/||T2|| : 0.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.080307 | | 2 2 | 2 1 | 17 | | -0.032957 | | 3 3 | 1 1 | 18 | | 0.080307 | | 3 3 | 2 1 | 19 | | -0.032957 | | 5 5 | 1 2 | 26 | | 0.105228 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.204285 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.204285 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.885430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.032807 Printed all double excitations greater than 0.197291 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356944 9.712946 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356852 9.710441 Converged root to diff. 0.000092 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.837788671760364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1149 % Double Excitation Contribution (+/-): 0.0463 % / 99.8388 % ||T1||/||T2|| : 0.0339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.023332 | | 3 3 | 1 1 | 18 | | 0.023332 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006779 Printed all double excitations greater than 0.199885 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.608974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3824961806 10.4082505283 2 0.4673374721 12.7168995084 3 0.5062766367 13.7764880771 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.812144630052941 @@ 2 2 -108.727303338546875 @@ 2 3 -108.688364173948500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9929 % Double Excitation Contribution : 73.0071 % ||T1||/||T2|| : 0.6081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.512699 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.637323 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.216419 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.483203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.103909 Printed all double excitations greater than 0.170888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0305 % Double Excitation Contribution : 99.9695 % ||T1||/||T2|| : 0.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.012359 | | 4 3 | 1 1 | 12 | | 0.012359 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493637 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493632 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493634 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.003496 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0701 % Double Excitation Contribution : 76.9299 % ||T1||/||T2|| : 0.5476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.475834 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.207259 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.702413 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.426693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.096063 Printed all double excitations greater than 0.175419 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= 0.506277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385544 10.491182 2 0.471037 12.817569 3 0.509346 13.860017 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= 0.509346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385460 10.488904 2 0.470930 12.814668 3 0.509252 13.857453 Converged root to diff. 0.000094 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.685388773209127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.9974 % Double Excitation Contribution : 72.0026 % ||T1||/||T2|| : 0.6236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.522284 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.633462 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.215338 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.478436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.105825 Printed all double excitations greater than 0.169709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0309 % Double Excitation Contribution : 99.9691 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.012423 | | 4 3 | 1 1 | 12 | | 0.012423 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493566 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493566 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493566 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.003514 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9758 % Double Excitation Contribution : 75.0242 % ||T1||/||T2|| : 0.5770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.495305 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.183974 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.687484 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.437502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.099952 Printed all double excitations greater than 0.173233 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= 0.470930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386525 10.517884 2 0.472243 12.850391 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= 0.472243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386490 10.516932 2 0.472199 12.849184 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.722441963113639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.3573 % Double Excitation Contribution : 71.6427 % ||T1||/||T2|| : 0.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.525676 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.632044 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.214944 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.476737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.106503 Printed all double excitations greater than 0.169284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0310 % Double Excitation Contribution : 99.9690 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.012445 | | 4 3 | 1 1 | 12 | | 0.012445 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493544 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493544 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493544 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003520 Printed all double excitations greater than 0.199969 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388744 10.578251 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388689 10.576752 Converged root to diff. 0.000055 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.805952305191610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1307 % Double Excitation Contribution : 70.8693 % ||T1||/||T2|| : 0.6411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.532891 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.629057 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.214124 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.472986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.107946 Printed all double excitations greater than 0.168368 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.529201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3667779359 9.9805353336 2 0.3842468467 10.4558885780 3 0.4442840586 12.0895842171 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.827862874719941 @@ 2 2 -108.810393963885645 @@ 2 3 -108.750356752015946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2822 % Double Excitation Contribution (+/-): 0.1671 % / 18.5506 % ||T1||/||T2|| : 2.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.894446 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.220213 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.333625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.180313 Printed all double excitations greater than 0.086528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9792 % Double Excitation Contribution (+/-): 18.4154 % / 66.6054 % ||T1||/||T2|| : 0.4197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | -0.374266 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.596830 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.421277 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.216722 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.479348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.077406 Printed all double excitations greater than 0.184413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.8570 % Double Excitation Contribution (+/-): 22.8242 % / 25.3188 % ||T1||/||T2|| : 1.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.714229 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.470910 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.314032 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.356142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.144024 Printed all double excitations greater than 0.138770 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= 0.444284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368229 10.020022 2 0.387138 10.534559 3 0.446982 12.162992 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= 0.446982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368194 10.019077 2 0.387052 10.532214 3 0.446898 12.160721 Converged root to diff. 0.000083 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.747742515381262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8609 % Double Excitation Contribution (+/-): 0.1511 % / 16.9880 % ||T1||/||T2|| : 2.1988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.903143 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.217855 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.315047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.182056 Printed all double excitations greater than 0.082799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0183 % Double Excitation Contribution (+/-): 18.1247 % / 68.8569 % ||T1||/||T2|| : 0.3869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.077133 | | 6 5 | 1 2 | 16 | | -0.347079 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.602541 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.417850 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.202302 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.500552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.072162 Printed all double excitations greater than 0.186528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6134 % Double Excitation Contribution (+/-): 23.7525 % / 26.6341 % ||T1||/||T2|| : 0.9923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.698605 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.480382 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.328183 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.363029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.140874 Printed all double excitations greater than 0.141967 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= 0.387052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369114 10.044109 2 0.388986 10.584853 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= 0.388986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369104 10.043820 2 0.388930 10.583316 Converged root to diff. 0.000056 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.805711095712027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8173 % Double Excitation Contribution (+/-): 0.1441 % / 16.0385 % ||T1||/||T2|| : 2.2758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.908370 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.215885 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.303260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.183104 Printed all double excitations greater than 0.080455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8660 % Double Excitation Contribution (+/-): 17.9063 % / 70.2277 % ||T1||/||T2|| : 0.3669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.078244 | | 6 5 | 1 2 | 16 | | -0.330048 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.605684 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.415264 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.193118 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.513350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.068894 Printed all double excitations greater than 0.187759 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369378 10.051286 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369377 10.051253 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.825264038812350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1081 % Double Excitation Contribution (+/-): 0.1417 % / 15.7502 % ||T1||/||T2|| : 2.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.909954 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.215403 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.299512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.183421 Printed all double excitations greater than 0.079729 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.608974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3824961373 10.4082493507 2 0.5062765242 13.7764850172 3 0.5355877514 14.5740840814 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.812144673329954 @@ 3 2 -108.688364286398283 @@ 3 3 -108.659053059227944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9929 % Double Excitation Contribution : 73.0071 % ||T1||/||T2|| : 0.6081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.512699 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.216417 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.637324 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.483202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.103909 Printed all double excitations greater than 0.170888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0704 % Double Excitation Contribution : 76.9296 % ||T1||/||T2|| : 0.5476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.475837 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.207263 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.426699 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.702407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.096063 Printed all double excitations greater than 0.175419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.1459 % Double Excitation Contribution : 56.8541 % ||T1||/||T2|| : 0.8711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | -0.651560 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.297152 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.359189 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.155613 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.500308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.131371 Printed all double excitations greater than 0.150803 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= 0.535588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384705 10.468352 2 0.470011 12.789660 3 0.508498 13.836942 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= 0.508498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385481 10.489484 2 0.470960 12.815475 3 0.509283 13.858290 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= 0.509283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385457 10.488830 2 0.470933 12.814733 3 0.509264 13.857784 Converged root to diff. 0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.685376593293725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.9993 % Double Excitation Contribution : 72.0007 % ||T1||/||T2|| : 0.6236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.522302 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.215313 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.633434 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.478462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.105829 Printed all double excitations greater than 0.169706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0309 % Double Excitation Contribution : 99.9691 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.012422 | | 4 2 | 1 1 | 7 | | -0.012422 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493568 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493568 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493568 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.003514 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9566 % Double Excitation Contribution : 75.0434 % ||T1||/||T2|| : 0.5767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.495114 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.183959 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.437477 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.687639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.099913 Printed all double excitations greater than 0.173255 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= 0.470933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386525 10.517888 2 0.472243 12.850387 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= 0.472243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386490 10.516936 2 0.472199 12.849183 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.722442023269437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.3574 % Double Excitation Contribution : 71.6426 % ||T1||/||T2|| : 0.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.525677 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.214945 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.632044 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.476736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.106503 Printed all double excitations greater than 0.169284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0310 % Double Excitation Contribution : 99.9690 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.012444 | | 4 2 | 1 1 | 7 | | -0.012444 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493544 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493544 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493544 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003520 Printed all double excitations greater than 0.199969 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388744 10.578251 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388689 10.576752 Converged root to diff. 0.000055 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.805952304787553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1307 % Double Excitation Contribution : 70.8693 % ||T1||/||T2|| : 0.6411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.532891 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.214124 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.629057 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.472986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.107946 Printed all double excitations greater than 0.168368 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.529201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3667778176 9.9805321154 2 0.3842468585 10.4558888992 3 0.4442839825 12.0895821466 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.827862992987491 @@ 3 2 -108.810393952083714 @@ 3 3 -108.750356828107655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2821 % Double Excitation Contribution (+/-): 0.1671 % / 18.5507 % ||T1||/||T2|| : 2.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.894446 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.220194 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.333644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.180313 Printed all double excitations greater than 0.086528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9789 % Double Excitation Contribution (+/-): 18.4154 % / 66.6057 % ||T1||/||T2|| : 0.4197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | -0.374262 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.216641 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.596910 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.421277 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.479272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.077405 Printed all double excitations greater than 0.184414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.8569 % Double Excitation Contribution (+/-): 22.8241 % / 25.3190 % ||T1||/||T2|| : 1.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.714228 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.313648 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.470909 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.356529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.144023 Printed all double excitations greater than 0.138770 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= 0.444284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368229 10.020027 2 0.387138 10.534557 3 0.446982 12.162995 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= 0.446982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368194 10.019080 2 0.387052 10.532210 3 0.446898 12.160724 Converged root to diff. 0.000083 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.747742422815747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8608 % Double Excitation Contribution (+/-): 0.1511 % / 16.9881 % ||T1||/||T2|| : 2.1988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.903143 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.217855 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.315047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.182056 Printed all double excitations greater than 0.082799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0170 % Double Excitation Contribution (+/-): 18.1248 % / 68.8582 % ||T1||/||T2|| : 0.3868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.077134 | | 7 5 | 1 2 | 16 | | -0.347060 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.202252 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.602592 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.417851 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.500516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.072158 Printed all double excitations greater than 0.186529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6137 % Double Excitation Contribution (+/-): 23.7525 % / 26.6338 % ||T1||/||T2|| : 0.9923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.698607 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.327715 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.480382 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.363494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.140874 Printed all double excitations greater than 0.141967 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= 0.387052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369114 10.044110 2 0.388986 10.584853 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= 0.388986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369104 10.043821 2 0.388930 10.583316 Converged root to diff. 0.000057 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.805711096878284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8173 % Double Excitation Contribution (+/-): 0.1441 % / 16.0386 % ||T1||/||T2|| : 2.2758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.908370 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.215889 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.303256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.183104 Printed all double excitations greater than 0.080455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8661 % Double Excitation Contribution (+/-): 17.9063 % / 70.2276 % ||T1||/||T2|| : 0.3669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.078243 | | 7 5 | 1 2 | 16 | | -0.330050 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.193112 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.605690 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.415264 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.513343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.068894 Printed all double excitations greater than 0.187759 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369378 10.051286 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369377 10.051254 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.825264015253893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1081 % Double Excitation Contribution (+/-): 0.1417 % / 15.7502 % ||T1||/||T2|| : 2.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.909954 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.215403 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.299513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.183421 Printed all double excitations greater than 0.079729 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.572461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4254550285 11.5772202459 2 0.4858266773 13.2200163757 3 0.5058411017 13.7646365667 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.769185782076221 @@ 4 2 -108.708814133312842 @@ 4 3 -108.688799708953894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494351 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494351 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494351 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 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 : 13.2200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0415 % Double Excitation Contribution : 99.9585 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.011141 | | 2 3 | 2 1 | 7 | | -0.004758 | | 3 2 | 1 1 | 4 | | 0.011141 | | 3 2 | 2 1 | 5 | | -0.004758 | | 4 1 | 1 3 | 3 | | 0.010898 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.391869 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.310285 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.559874 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.310285 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.559874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.004074 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6660 % Double Excitation Contribution : 99.3340 % ||T1||/||T2|| : 0.0819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.052746 | | 2 3 | 2 1 | 7 | | -0.020042 | | 3 2 | 1 1 | 4 | | 0.052746 | | 3 2 | 2 1 | 5 | | -0.020042 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.580545 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.547878 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.547878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.016322 Printed all double excitations greater than 0.199333 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= 0.505841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426946 11.617797 2 0.488240 13.285686 3 0.507743 13.816384 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= 0.507743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426904 11.616659 2 0.488174 13.283880 3 0.507689 13.814930 Converged root to diff. 0.000053 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.686951473593282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494348 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494348 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494348 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 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 : 13.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0386 % Double Excitation Contribution : 99.9614 % ||T1||/||T2|| : 0.0196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.010783 | | 2 3 | 2 1 | 7 | | -0.004560 | | 3 2 | 1 1 | 4 | | 0.010783 | | 3 2 | 2 1 | 5 | | -0.004560 | | 4 1 | 1 3 | 3 | | 0.010436 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.374028 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.318233 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.561528 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.318233 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.561528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.003929 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7108 % Double Excitation Contribution : 99.2892 % ||T1||/||T2|| : 0.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.054617 | | 2 3 | 2 1 | 7 | | -0.020629 | | 3 2 | 1 1 | 4 | | 0.054617 | | 3 2 | 2 1 | 5 | | -0.020629 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.577884 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.547860 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.547860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.016862 Printed all double excitations greater than 0.199288 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= 0.488174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427331 11.628275 2 0.488853 13.302361 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= 0.488853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427316 11.627873 2 0.488830 13.301736 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.705811005476264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494348 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494348 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494348 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 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 : 13.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0377 % Double Excitation Contribution : 99.9623 % ||T1||/||T2|| : 0.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.010659 | | 2 3 | 2 1 | 7 | | -0.004497 | | 3 2 | 1 1 | 4 | | 0.010659 | | 3 2 | 2 1 | 5 | | -0.004497 | | 4 1 | 1 3 | 3 | | 0.010309 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.369088 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.320562 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.561845 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.320562 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.561845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.003883 Printed all double excitations greater than 0.199962 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428627 11.663524 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428599 11.662776 Converged root to diff. 0.000027 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.766041647712981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494345 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494345 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494345 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.579665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3516448901 9.5687442106 2 0.4035333976 10.9807023225 3 0.4870534194 13.2533977257 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.842995920501465 @@ 4 2 -108.791107413065887 @@ 4 3 -108.707587391236970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1138 % Double Excitation Contribution (+/-): 0.0463 % / 99.8399 % ||T1||/||T2|| : 0.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.023221 | | 3 2 | 1 1 | 4 | | 0.023221 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492437 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491946 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492437 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006747 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3174 % Double Excitation Contribution (+/-): 0.1429 % / 99.5396 % ||T1||/||T2|| : 0.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.038572 | | 3 2 | 1 1 | 4 | | 0.038572 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.474474 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.499097 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.474474 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.499097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.011268 Printed all double excitations greater than 0.199682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2756 % Double Excitation Contribution (+/-): 0.7246 % / 98.9999 % ||T1||/||T2|| : 0.0526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.033920 | | 2 3 | 2 1 | 7 | | 0.015074 | | 3 2 | 1 1 | 4 | | 0.033920 | | 3 2 | 2 1 | 5 | | -0.015074 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.920112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.010499 Printed all double excitations greater than 0.199724 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= 0.487053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353899 9.630085 2 0.406352 11.057405 3 0.490878 13.357457 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= 0.490878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353808 9.627616 2 0.406240 11.054355 3 0.490726 13.353331 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= 0.490726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353812 9.627714 2 0.406245 11.054476 3 0.490732 13.353495 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.703908869741724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1140 % Double Excitation Contribution (+/-): 0.0463 % / 99.8397 % ||T1||/||T2|| : 0.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.023243 | | 3 2 | 1 1 | 4 | | 0.023243 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492492 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491880 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492492 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006753 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3224 % Double Excitation Contribution (+/-): 0.1407 % / 99.5369 % ||T1||/||T2|| : 0.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.038864 | | 3 2 | 1 1 | 4 | | 0.038864 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.476149 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.498331 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.476149 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.498331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.011357 Printed all double excitations greater than 0.199677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2908 % Double Excitation Contribution (+/-): 0.7506 % / 98.9585 % ||T1||/||T2|| : 0.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.034906 | | 2 3 | 2 1 | 7 | | 0.015350 | | 3 2 | 1 1 | 4 | | 0.034906 | | 3 2 | 2 1 | 5 | | -0.015350 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.919393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.010785 Printed all double excitations greater than 0.199709 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= 0.406245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355761 9.680746 2 0.408643 11.119741 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= 0.408643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355707 9.679275 2 0.408578 11.117968 Converged root to diff. 0.000065 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.786062985921333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1144 % Double Excitation Contribution (+/-): 0.0463 % / 99.8393 % ||T1||/||T2|| : 0.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.023280 | | 3 2 | 1 1 | 4 | | 0.023280 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492575 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491787 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492575 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006764 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3270 % Double Excitation Contribution (+/-): 0.1388 % / 99.5342 % ||T1||/||T2|| : 0.0573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.039131 | | 3 2 | 1 1 | 4 | | 0.039131 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.477586 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.497600 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.477586 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.497600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.011438 Printed all double excitations greater than 0.199673 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356879 9.711174 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356853 9.710477 Converged root to diff. 0.000026 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.837787336458177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1147 % Double Excitation Contribution (+/-): 0.0463 % / 99.8390 % ||T1||/||T2|| : 0.0339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.023312 | | 3 2 | 1 1 | 4 | | 0.023312 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492652 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491703 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492652 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006773 Printed all double excitations greater than 0.199885 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.700270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2313383067 6.2950355452 2 0.3552052085 9.6656254031 3 0.6533822471 17.7794353608 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.963302503955390 @@ 5 2 -108.839435602077685 @@ 5 3 -108.541258563559850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3312 % Double Excitation Contribution : 3.6688 % ||T1||/||T2|| : 5.1241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.691723 | | 7 3 | 1 1 | 22 | | -0.691723 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.039184 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040603 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040603 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.039184 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.064948 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.060953 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.064948 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.060953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8969 % Double Excitation Contribution : 3.1031 % ||T1||/||T2|| : 5.5880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | -0.376777 | | 6 2 | 1 1 | 19 | | 0.628624 | | 7 3 | 1 1 | 22 | | 0.628624 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.041816 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.041816 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.062002 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.062002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8987 % Double Excitation Contribution : 9.1013 % ||T1||/||T2|| : 3.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.872882 | | 6 2 | 1 1 | 19 | | 0.224076 | | 7 3 | 1 1 | 22 | | 0.224076 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.064669 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082584 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.106125 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.106125 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.089962 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.084724 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.089962 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.084724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190682 Printed all double excitations greater than 0.060337 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= 0.653382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232572 6.328600 2 0.358929 9.766957 3 0.654625 17.813254 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= 0.654625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232541 6.327773 2 0.358841 9.764572 3 0.654595 17.812436 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.540045818722803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3300 % Double Excitation Contribution : 3.6700 % ||T1||/||T2|| : 5.1233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.691696 | | 7 3 | 1 1 | 22 | | -0.691696 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.039730 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040593 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040593 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.039730 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.064792 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.060687 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.064792 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.060687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196296 Printed all double excitations greater than 0.038315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8773 % Double Excitation Contribution : 3.1227 % ||T1||/||T2|| : 5.5699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | -0.383114 | | 6 2 | 1 1 | 19 | | 0.626543 | | 7 3 | 1 1 | 22 | | 0.626543 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.042059 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.042059 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061923 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196853 Printed all double excitations greater than 0.035342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9414 % Double Excitation Contribution : 9.0586 % ||T1||/||T2|| : 3.1685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.871202 | | 6 2 | 1 1 | 19 | | 0.227063 | | 7 3 | 1 1 | 22 | | 0.227063 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.064580 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082291 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105882 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105882 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.089521 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.084601 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.089521 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.084601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.190726 Printed all double excitations greater than 0.060195 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= 0.358841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238810 6.498353 2 0.376220 10.237473 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= 0.376220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238502 6.489980 2 0.375419 10.215664 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= 0.375419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238516 6.490360 2 0.375456 10.216679 Converged root to diff. -0.000037 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.819184741719468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3285 % Double Excitation Contribution : 3.6715 % ||T1||/||T2|| : 5.1222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.691573 | | 7 3 | 1 1 | 22 | | -0.691573 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.042293 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040562 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040562 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.042293 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.064028 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.059225 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.064028 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.059225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7859 % Double Excitation Contribution : 3.2141 % ||T1||/||T2|| : 5.4875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | -0.413594 | | 6 2 | 1 1 | 19 | | 0.616046 | | 7 3 | 1 1 | 22 | | 0.616046 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.043235 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.043235 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061361 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035856 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240808 6.552730 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240774 6.551790 Converged root to diff. 0.000035 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.953866933951062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3287 % Double Excitation Contribution : 3.6713 % ||T1||/||T2|| : 5.1223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.691529 | | 7 3 | 1 1 | 22 | | -0.691529 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.043234 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040533 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040533 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.043234 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.063702 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.058662 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063702 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.058662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038321 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.502642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1210649957 3.2943461130 2 0.1740962286 4.7373993665 3 0.4960617844 13.4985278071 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.073575814901204 @@ 5 2 -109.020544582002714 @@ 5 3 -108.698579026228444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4733 % Double Excitation Contribution (+/-): 0.1325 % / 0.3942 % ||T1||/||T2|| : 13.7430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698947 | | 7 3 | 1 1 | 22 | | 0.698947 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016667 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4505 % Double Excitation Contribution (+/-): 0.0843 % / 0.4652 % ||T1||/||T2|| : 13.4531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.701103 | | 7 3 | 1 1 | 22 | | 0.701103 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015047 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015047 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016967 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0592 % Double Excitation Contribution (+/-): 0.2245 % / 1.7163 % ||T1||/||T2|| : 7.1080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.967668 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.047028 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.047028 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.050756 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.050756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027863 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= 0.496062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121104 3.295404 2 0.174191 4.739976 3 0.496085 13.499162 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.698555702870920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4733 % Double Excitation Contribution (+/-): 0.1325 % / 0.3942 % ||T1||/||T2|| : 13.7430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698946 | | 7 3 | 1 1 | 22 | | 0.698946 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016667 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4505 % Double Excitation Contribution (+/-): 0.0843 % / 0.4652 % ||T1||/||T2|| : 13.4531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.701103 | | 7 3 | 1 1 | 22 | | 0.701103 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015047 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015047 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016967 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0592 % Double Excitation Contribution (+/-): 0.2245 % / 1.7163 % ||T1||/||T2|| : 7.1080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.967668 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.047028 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.047028 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.050756 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.050756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027863 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= 0.174191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122864 3.343305 2 0.178145 4.847565 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= 0.178145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122847 3.342843 2 0.178102 4.846402 Converged root to diff. 0.000043 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.016538808126953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4769 % Double Excitation Contribution (+/-): 0.1320 % / 0.3911 % ||T1||/||T2|| : 13.7897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698834 | | 7 3 | 1 1 | 22 | | 0.698834 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016467 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4495 % Double Excitation Contribution (+/-): 0.0832 % / 0.4673 % ||T1||/||T2|| : 13.4407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.700999 | | 7 3 | 1 1 | 22 | | 0.700999 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014976 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014976 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016826 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014839 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123103 3.349793 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123102 3.349764 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.071539233646476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4774 % Double Excitation Contribution (+/-): 0.1319 % / 0.3907 % ||T1||/||T2|| : 13.7970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698821 | | 7 3 | 1 1 | 22 | | 0.698821 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016445 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014458 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.705892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2337635603 6.3610300526 2 0.5470759145 14.8866929014 3 0.6386892766 17.3796192969 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.960877250361534 @@ 6 2 -108.647564896125871 @@ 6 3 -108.555951534003412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2972 % Double Excitation Contribution : 6.7028 % ||T1||/||T2|| : 3.7308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.960914 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076814 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.158104 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094350 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193181 Printed all double excitations greater than 0.051780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2617 % Double Excitation Contribution : 7.7383 % ||T1||/||T2|| : 3.4529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.934016 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.181370 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.078603 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.068630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192106 Printed all double excitations greater than 0.055636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3719 % Double Excitation Contribution : 66.6281 % ||T1||/||T2|| : 0.7077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | -0.227778 | | 6 1 | 1 2 | 4 | | 0.506324 | | 6 1 | 1 3 | 7 | | -0.123474 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.598970 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.218399 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.462403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.115537 Printed all double excitations greater than 0.163252 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= 0.638689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234544 6.382280 2 0.548311 14.920315 3 0.641357 17.452213 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= 0.641357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234515 6.381482 2 0.548266 14.919067 3 0.641256 17.449477 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= 0.641256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234516 6.381512 2 0.548267 14.919115 3 0.641261 17.449589 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.553380196444095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3190 % Double Excitation Contribution : 6.6810 % ||T1||/||T2|| : 3.7374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.961018 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076500 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.157903 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094216 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193204 Printed all double excitations greater than 0.051695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4182 % Double Excitation Contribution : 7.5818 % ||T1||/||T2|| : 3.4914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.934957 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.178200 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.078488 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.192269 Printed all double excitations greater than 0.055070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6423 % Double Excitation Contribution : 66.3577 % ||T1||/||T2|| : 0.7120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | -0.223786 | | 6 1 | 1 2 | 4 | | 0.510504 | | 6 1 | 1 3 | 7 | | -0.124453 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.597520 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.216850 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.461906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.116004 Printed all double excitations greater than 0.162920 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= 0.548267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235506 6.408434 2 0.549820 14.961351 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= 0.549820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235491 6.408024 2 0.549795 14.960690 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.644845553270073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3495 % Double Excitation Contribution : 6.6505 % ||T1||/||T2|| : 3.7465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.961163 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076088 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.157600 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094010 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193235 Printed all double excitations greater than 0.051577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6132 % Double Excitation Contribution : 7.3868 % ||T1||/||T2|| : 3.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.936139 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174178 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.078263 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054357 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238232 6.482628 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238213 6.482095 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.956428202275134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4470 % Double Excitation Contribution : 6.5530 % ||T1||/||T2|| : 3.7763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.961629 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074928 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.156545 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.093257 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193336 Printed all double excitations greater than 0.051198 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.690437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1883126098 5.1242467764 2 0.4983021009 13.5594899191 3 0.6024901705 16.3945915128 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.006328200839960 @@ 6 2 -108.696338709763893 @@ 6 3 -108.592150640100783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6432 % Double Excitation Contribution (+/-): 0.2367 % / 1.1201 % ||T1||/||T2|| : 8.5267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.987088 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024617 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031277 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.056805 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026250 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6715 % Double Excitation Contribution (+/-): 0.1095 % / 1.2190 % ||T1||/||T2|| : 8.6182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.965858 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.059947 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.025462 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.043625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6230 % Double Excitation Contribution (+/-): 14.6666 % / 71.7104 % ||T1||/||T2|| : 0.3971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.090975 | | 6 1 | 1 2 | 4 | | 0.339094 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.548114 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.371616 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.606989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.073819 Printed all double excitations greater than 0.185878 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= 0.602490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189321 5.151686 2 0.499616 13.595250 3 0.606350 16.499632 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= 0.606350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189284 5.150673 2 0.499566 13.593889 3 0.606191 16.495295 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= 0.606191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189285 5.150715 2 0.499568 13.593945 3 0.606197 16.495469 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.588443463486428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6472 % Double Excitation Contribution (+/-): 0.2354 % / 1.1175 % ||T1||/||T2|| : 8.5393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.987070 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024509 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031487 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.056718 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026204 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6963 % Double Excitation Contribution (+/-): 0.1091 % / 1.1947 % ||T1||/||T2|| : 8.7007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.965815 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.058681 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.025218 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.043138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1884 % Double Excitation Contribution (+/-): 14.3585 % / 71.4530 % ||T1||/||T2|| : 0.4066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.091200 | | 6 1 | 1 2 | 4 | | 0.348590 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.544312 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.367646 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.608896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.075335 Printed all double excitations greater than 0.185269 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= 0.499568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190369 5.180206 2 0.500994 13.632748 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= 0.500994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190357 5.179881 2 0.500978 13.632310 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.693662625109241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6518 % Double Excitation Contribution (+/-): 0.2340 % / 1.1143 % ||T1||/||T2|| : 8.5540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.987053 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024376 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031696 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.056601 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026173 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7226 % Double Excitation Contribution (+/-): 0.1087 % / 1.1688 % ||T1||/||T2|| : 8.7910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.965780 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.057347 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.024964 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.042518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022605 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192908 5.249291 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192893 5.248878 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.001748094464915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6666 % Double Excitation Contribution (+/-): 0.2300 % / 1.1034 % ||T1||/||T2|| : 8.6022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.987028 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024054 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032103 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.056183 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.025999 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023094 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.705892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2337635603 6.3610300526 2 0.5470759145 14.8866929014 3 0.6386892766 17.3796192969 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.960877250361534 @@ 7 2 -108.647564896125857 @@ 7 3 -108.555951534003412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2972 % Double Excitation Contribution : 6.7028 % ||T1||/||T2|| : 3.7308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.960914 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076814 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.158104 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094350 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193181 Printed all double excitations greater than 0.051780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2617 % Double Excitation Contribution : 7.7383 % ||T1||/||T2|| : 3.4529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.934016 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.181370 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.068630 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.078603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192106 Printed all double excitations greater than 0.055636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3719 % Double Excitation Contribution : 66.6281 % ||T1||/||T2|| : 0.7077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | -0.227778 | | 7 1 | 1 2 | 4 | | 0.506324 | | 7 1 | 1 3 | 7 | | -0.123474 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.598970 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.218399 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.462403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.115537 Printed all double excitations greater than 0.163252 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= 0.638689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234544 6.382280 2 0.548311 14.920315 3 0.641357 17.452213 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= 0.641357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234515 6.381482 2 0.548266 14.919067 3 0.641256 17.449477 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= 0.641256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234516 6.381512 2 0.548267 14.919115 3 0.641261 17.449589 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.553380196444095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3190 % Double Excitation Contribution : 6.6810 % ||T1||/||T2|| : 3.7374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.961018 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076500 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.157903 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094216 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193204 Printed all double excitations greater than 0.051695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4182 % Double Excitation Contribution : 7.5818 % ||T1||/||T2|| : 3.4914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.934957 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.178200 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067005 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.078488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.192269 Printed all double excitations greater than 0.055070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6423 % Double Excitation Contribution : 66.3577 % ||T1||/||T2|| : 0.7120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | -0.223786 | | 7 1 | 1 2 | 4 | | 0.510504 | | 7 1 | 1 3 | 7 | | -0.124453 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.597520 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.216850 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.461906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.116004 Printed all double excitations greater than 0.162920 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= 0.548267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235506 6.408434 2 0.549820 14.961351 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= 0.549820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235491 6.408024 2 0.549795 14.960690 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.644845553270073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3495 % Double Excitation Contribution : 6.6505 % ||T1||/||T2|| : 3.7465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.961163 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076088 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.157600 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094010 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193235 Printed all double excitations greater than 0.051577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6132 % Double Excitation Contribution : 7.3868 % ||T1||/||T2|| : 3.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.936139 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174178 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064910 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.078263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054357 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238232 6.482628 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238213 6.482095 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.956428202275134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4470 % Double Excitation Contribution : 6.5530 % ||T1||/||T2|| : 3.7763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.961629 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074928 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.156545 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.093257 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193336 Printed all double excitations greater than 0.051198 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.690437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1883126098 5.1242467764 2 0.4983021009 13.5594899191 3 0.6024901705 16.3945915128 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.006328200839960 @@ 7 2 -108.696338709763879 @@ 7 3 -108.592150640100783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6432 % Double Excitation Contribution (+/-): 0.2367 % / 1.1201 % ||T1||/||T2|| : 8.5267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.987088 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024617 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031277 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026250 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.056805 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6715 % Double Excitation Contribution (+/-): 0.1095 % / 1.2190 % ||T1||/||T2|| : 8.6182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.965858 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.059947 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.025462 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.043625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6230 % Double Excitation Contribution (+/-): 14.6666 % / 71.7104 % ||T1||/||T2|| : 0.3971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.090975 | | 7 1 | 1 2 | 4 | | 0.339094 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.548114 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.371616 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.606989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.073819 Printed all double excitations greater than 0.185878 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= 0.602490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189321 5.151686 2 0.499616 13.595250 3 0.606350 16.499632 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= 0.606350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189284 5.150673 2 0.499566 13.593889 3 0.606191 16.495295 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= 0.606191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189285 5.150715 2 0.499568 13.593945 3 0.606197 16.495469 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.588443463486428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6472 % Double Excitation Contribution (+/-): 0.2354 % / 1.1175 % ||T1||/||T2|| : 8.5393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.987070 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024509 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031487 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026204 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.056718 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6963 % Double Excitation Contribution (+/-): 0.1091 % / 1.1947 % ||T1||/||T2|| : 8.7007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.965815 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.058681 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.025218 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.043138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1884 % Double Excitation Contribution (+/-): 14.3585 % / 71.4530 % ||T1||/||T2|| : 0.4066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.091200 | | 7 1 | 1 2 | 4 | | 0.348590 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.544312 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.367646 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.608896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.075335 Printed all double excitations greater than 0.185269 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= 0.499568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190369 5.180206 2 0.500994 13.632748 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= 0.500994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190357 5.179881 2 0.500978 13.632310 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.693662625109241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6518 % Double Excitation Contribution (+/-): 0.2340 % / 1.1143 % ||T1||/||T2|| : 8.5540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.987053 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024376 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031696 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026173 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.056601 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7226 % Double Excitation Contribution (+/-): 0.1087 % / 1.1688 % ||T1||/||T2|| : 8.7910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.965780 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.057347 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.024964 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.042518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022605 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192908 5.249291 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192893 5.248878 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.001748094464915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6666 % Double Excitation Contribution (+/-): 0.2300 % / 1.1034 % ||T1||/||T2|| : 8.6022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.987028 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024054 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032103 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.025999 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.056183 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023094 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.939054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2047755988 5.5722274960 2 0.2234548226 6.0805150301 3 0.8116356601 22.0857297852 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.989865211813523 @@ 8 2 -108.971185988067134 @@ 8 3 -108.383005150534942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0222 % Double Excitation Contribution : 1.9778 % ||T1||/||T2|| : 7.0400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.697434 | | 7 2 | 1 1 | 4 | | 0.697434 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006623 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006623 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010906 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010906 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.007739 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007635 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.007739 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007635 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014788 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006841 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014788 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006841 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012357 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006203 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022327 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010197 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.021778 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.014718 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014534 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016625 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015947 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012357 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006203 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.021778 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.014718 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022327 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010197 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014534 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015947 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016625 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009320 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009320 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022354 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.005662 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022354 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008609 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005832 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.005969 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006444 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010573 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008053 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013418 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010573 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005707 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005917 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012902 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006790 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007070 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012902 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024135 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008256 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007070 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024135 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006790 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007121 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008145 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.005662 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022354 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022354 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008609 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005832 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.005969 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006444 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008053 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013418 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010573 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010573 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005707 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006790 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005917 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012902 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007070 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012902 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008256 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024135 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006790 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007070 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024135 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007121 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008145 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012357 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.007551 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.007380 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014534 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007335 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013309 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006203 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.013012 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008641 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019962 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008793 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007073 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007440 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007003 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011901 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005878 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020640 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006902 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006168 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006645 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006203 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.007551 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.007380 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007003 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012357 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011901 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.013012 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008641 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020640 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008793 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007073 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007440 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006645 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006168 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005878 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014534 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019962 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007335 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013309 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.005625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3416 % Double Excitation Contribution : 3.6584 % ||T1||/||T2|| : 5.1317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.691902 | | 7 2 | 1 1 | 4 | | 0.691902 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.065781 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.062769 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.065781 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.062769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196308 Printed all double excitations greater than 0.038254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0759 % Double Excitation Contribution : 99.9241 % ||T1||/||T2|| : 0.0276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.017577 | | 6 3 | 2 1 | 8 | | 0.008163 | | 7 2 | 1 1 | 4 | | 0.017577 | | 7 2 | 2 1 | 5 | | -0.008163 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684146 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.005511 Printed all double excitations greater than 0.199924 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= 0.811636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209484 5.700340 2 0.228044 6.205394 3 0.818939 22.284472 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= 0.818939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209245 5.693855 2 0.227810 6.199022 3 0.818545 22.273751 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= 0.818545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209258 5.694197 2 0.227822 6.199357 3 0.818566 22.274326 Converged root to diff. -0.000021 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.376074370297687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9888 % Double Excitation Contribution : 2.0112 % ||T1||/||T2|| : 6.9801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.697235 | | 7 2 | 1 1 | 4 | | 0.697235 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006629 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006629 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010983 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010983 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.007900 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007725 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.007900 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007725 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014838 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006874 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014838 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006874 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012357 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006205 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023347 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010735 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022628 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.015196 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014530 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016663 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015957 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012357 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006205 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022628 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.015196 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023347 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010735 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014530 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015957 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016663 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009354 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009354 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022362 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.005762 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022362 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008603 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005793 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.005961 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006455 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010593 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008058 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013430 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010593 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005714 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006012 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012955 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006796 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007053 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012955 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024142 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008261 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007053 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024142 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006796 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007135 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008159 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.005762 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022362 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022362 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008603 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005793 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.005961 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006455 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008058 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013430 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010593 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010593 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005714 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006796 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006012 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012955 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007053 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012955 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008261 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024142 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006796 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007053 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024142 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007135 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008159 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012357 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008653 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.007924 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014530 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007333 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013294 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006205 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.012513 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008646 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019940 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008791 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007091 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007435 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007933 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.012385 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005761 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020646 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006910 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006155 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006630 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006205 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008653 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.007924 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007933 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012357 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.012385 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.012513 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008646 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020646 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008791 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007091 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007435 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006630 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006155 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005761 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014530 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019940 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007333 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013294 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.005673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3350 % Double Excitation Contribution : 3.6650 % ||T1||/||T2|| : 5.1269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.691800 | | 7 2 | 1 1 | 4 | | 0.691800 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.065334 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.061791 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.065334 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.061791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196301 Printed all double excitations greater than 0.038288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0758 % Double Excitation Contribution : 99.9242 % ||T1||/||T2|| : 0.0275 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 | 7 | | -0.017466 | | 6 3 | 2 1 | 8 | | 0.008357 | | 7 2 | 1 1 | 4 | | 0.017466 | | 7 2 | 2 1 | 5 | | -0.008357 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684141 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.005506 Printed all double excitations greater than 0.199924 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= 0.227822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222427 6.052544 2 0.240975 6.557261 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= 0.240975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222227 6.047116 2 0.240772 6.551727 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= 0.240772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222230 6.047198 2 0.240775 6.551811 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.953866193554347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8945 % Double Excitation Contribution : 2.1055 % ||T1||/||T2|| : 6.8187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.696649 | | 7 2 | 1 1 | 4 | | 0.696649 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006665 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006665 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011251 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011251 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.008379 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007989 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.008379 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007989 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015001 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006992 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015001 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006992 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012339 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006206 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.026009 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012120 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.024828 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.016421 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014496 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016726 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015943 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012339 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006206 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.024828 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.016421 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.026009 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012120 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014496 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015943 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016726 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009480 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009480 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022362 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006041 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022362 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008537 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.005922 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006482 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010644 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008066 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013455 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010644 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006302 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013086 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006813 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007000 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013086 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024135 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008273 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007000 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024135 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006813 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007176 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008197 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006041 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022362 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022362 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008537 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.005922 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006482 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008066 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013455 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010644 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010644 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006813 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006302 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013086 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007000 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013086 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008273 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024135 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006813 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007000 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024135 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007176 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008197 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012339 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.011686 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009365 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014496 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007320 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013219 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006206 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011009 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008660 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019796 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008763 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007146 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007411 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.010504 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.013666 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020580 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006934 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006113 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006585 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006206 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.011686 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009365 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.010504 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012339 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.013666 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011009 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008660 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020580 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008763 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007146 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007411 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006585 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006113 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014496 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019796 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007320 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013219 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.005804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3289 % Double Excitation Contribution : 3.6711 % ||T1||/||T2|| : 5.1225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.691530 | | 7 2 | 1 1 | 4 | | 0.691530 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.063710 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.058661 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.063710 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.058661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038320 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222508 6.054763 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222504 6.054653 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.972136398860940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8924 % Double Excitation Contribution : 2.1076 % ||T1||/||T2|| : 6.8152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.696638 | | 7 2 | 1 1 | 4 | | 0.696638 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006668 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006668 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011258 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011258 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.008392 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.008001 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.008392 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.008001 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015008 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006998 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015008 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006998 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012338 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006206 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.026055 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012154 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.024867 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.016452 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014497 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016725 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015942 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012338 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006206 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.024867 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.016452 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.026055 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012154 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014497 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015942 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016725 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009486 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009486 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022362 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006041 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022362 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008535 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.005921 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006484 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010646 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008066 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013456 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010646 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006306 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013087 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006814 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007000 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013087 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024137 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008274 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007000 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024137 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006814 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007179 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008198 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006041 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022362 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022362 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008535 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.005921 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006484 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008066 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013456 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010646 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010646 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006814 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006306 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013087 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007000 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013087 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008274 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024137 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006814 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007000 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024137 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007179 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008198 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012338 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.011738 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009397 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014497 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007320 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013217 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006206 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010989 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008662 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019789 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008762 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007148 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007411 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.010550 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.013694 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020573 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006935 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006113 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006585 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006206 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.011738 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009397 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.010550 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012338 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.013694 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010989 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008662 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020573 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008762 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007148 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007411 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006585 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006113 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014497 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019789 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007320 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013217 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.005807 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.751581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1696996832 4.6177632794 2 0.1992590724 5.4221151754 3 0.6580146607 17.9054897468 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.024941127440854 @@ 8 2 -108.995381738261386 @@ 8 3 -108.536626149970502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4524 % Double Excitation Contribution (+/-): 0.0855 % / 0.4621 % ||T1||/||T2|| : 13.4766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701213 | | 7 2 | 1 1 | 4 | | 0.701213 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.017086 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.017086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9427 % Double Excitation Contribution (+/-): 0.1057 % / 0.9515 % ||T1||/||T2|| : 9.6738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700390 | | 7 2 | 1 1 | 4 | | -0.700390 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.033125 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.031872 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.033125 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.031872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0735 % Double Excitation Contribution (+/-): 0.3731 % / 98.5534 % ||T1||/||T2|| : 0.1042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.041146 | | 8 1 | 1 3 | 3 | | -0.093944 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692745 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.020722 Printed all double excitations greater than 0.198924 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= 0.658015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171539 4.667801 2 0.201370 5.479551 3 0.661405 17.997742 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= 0.661405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171478 4.666152 2 0.201303 5.477732 3 0.661284 17.994463 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= 0.661284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171480 4.666211 2 0.201305 5.477797 3 0.661289 17.994576 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.533352301487042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4515 % Double Excitation Contribution (+/-): 0.0850 % / 0.4634 % ||T1||/||T2|| : 13.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701168 | | 7 2 | 1 1 | 4 | | 0.701168 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.017036 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.017036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9486 % Double Excitation Contribution (+/-): 0.1053 % / 0.9461 % ||T1||/||T2|| : 9.7012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700370 | | 7 2 | 1 1 | 4 | | -0.700370 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.032932 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.031481 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.032932 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.031481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0826 % Double Excitation Contribution (+/-): 0.3716 % / 98.5458 % ||T1||/||T2|| : 0.1046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.041415 | | 8 1 | 1 3 | 3 | | -0.094321 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692671 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.020810 Printed all double excitations greater than 0.198914 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= 0.201305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177861 4.839835 2 0.208755 5.680521 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= 0.208755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177784 4.837746 2 0.208663 5.677996 Converged root to diff. 0.000093 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.985978291676560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4495 % Double Excitation Contribution (+/-): 0.0833 % / 0.4672 % ||T1||/||T2|| : 13.4412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701005 | | 7 2 | 1 1 | 4 | | 0.701005 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016834 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9718 % Double Excitation Contribution (+/-): 0.1033 % / 0.9249 % ||T1||/||T2|| : 9.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700304 | | 7 2 | 1 1 | 4 | | -0.700304 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.032227 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.030023 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.032227 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.030023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020280 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178106 4.846500 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178102 4.846412 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.016538428264269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4495 % Double Excitation Contribution (+/-): 0.0832 % / 0.4673 % ||T1||/||T2|| : 13.4408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700999 | | 7 2 | 1 1 | 4 | | 0.700999 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016827 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014839 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7830412909 Total MP2 energy: -109.2050312572 Total CC2 energy: -109.2229424393 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7752684 | 21.09613 | 170151.751 | 89.89 | | ^1Ag | 2 | 0.9585741 | 26.08413 | 210382.697 | 66.53 | | ^1Ag | 3 | 0.9810893 | 26.69680 | 215324.211 | 74.14 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7202244 | 19.59830 | 158070.976 | 96.97 | | ^3Ag | 2 | 0.9353577 | 25.45238 | 205287.285 | 96.04 | | ^3Ag | 3 | 0.9790539 | 26.64141 | 214877.493 | 89.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4837676 | 13.16399 | 106174.707 | 86.68 | | ^1B3u | 2 | 0.9892516 | 26.91891 | 217115.638 | 86.65 | | ^1B3u | 3 | 1.0431968 | 28.38683 | 228955.235 | 94.60 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3951476 | 10.75251 | 86724.864 | 97.27 | | ^3B3u | 2 | 0.9652067 | 26.26461 | 211838.374 | 94.46 | | ^3B3u | 3 | 1.0115200 | 27.52486 | 222002.983 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4837683 | 13.16401 | 106174.872 | 86.68 | | ^1B2u | 2 | 0.9892517 | 26.91891 | 217115.644 | 86.65 | | ^1B2u | 3 | 1.0431970 | 28.38683 | 228955.268 | 94.60 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3951475 | 10.75251 | 86724.844 | 97.27 | | ^3B2u | 2 | 0.9652066 | 26.26461 | 211838.353 | 94.46 | | ^3B2u | 3 | 1.0115201 | 27.52486 | 222002.991 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9810894 | 26.69680 | 215324.234 | 61.32 | | ^1B1g | 2 | 0.9888304 | 26.90744 | 217023.182 | 62.71 | | ^1B1g | 3 | 1.1336202 | 30.84738 | 248800.882 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9790537 | 26.64141 | 214877.458 | 89.51 | | ^3B1g | 2 | 0.9877527 | 26.87812 | 216786.658 | 86.56 | | ^3B1g | 3 | 1.1336201 | 30.84737 | 248800.859 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2913239 | 7.92733 | 63938.205 | 97.74 | | ^1B1u | 2 | 0.4401835 | 11.97800 | 96609.100 | 97.20 | | ^1B1u | 3 | 0.6747818 | 18.36175 | 148097.480 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1745143 | 4.74878 | 38301.465 | 99.51 | | ^3B1u | 2 | 0.2217635 | 6.03449 | 48671.454 | 99.49 | | ^3B1u | 3 | 0.5209488 | 14.17574 | 114335.040 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2558977 | 6.96333 | 56163.059 | 94.70 | | ^1B2g | 2 | 0.6076708 | 16.53556 | 133368.313 | 97.80 | | ^1B2g | 3 | 0.8415434 | 22.89956 | 184697.426 | 85.01 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2146710 | 5.84150 | 47114.840 | 98.59 | | ^3B2g | 2 | 0.5528312 | 15.04330 | 121332.428 | 99.43 | | ^3B2g | 3 | 0.8142254 | 22.15620 | 178701.825 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2558977 | 6.96333 | 56163.059 | 94.70 | | ^1B3g | 2 | 0.6076708 | 16.53556 | 133368.313 | 97.80 | | ^1B3g | 3 | 0.8415434 | 22.89956 | 184697.426 | 85.01 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2146710 | 5.84150 | 47114.840 | 98.59 | | ^3B3g | 2 | 0.5528312 | 15.04330 | 121332.428 | 99.43 | | ^3B3g | 3 | 0.8142254 | 22.15620 | 178701.825 | 97.65 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2647467 | 7.20412 | 58105.188 | 98.23 | | ^1Au | 2 | 0.2913235 | 7.92732 | 63938.123 | 97.74 | | ^1Au | 3 | 1.1488542 | 31.26191 | 252144.343 | 91.66 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2217571 | 6.03432 | 48670.049 | 99.49 | | ^3Au | 2 | 0.2599837 | 7.07452 | 57059.835 | 99.30 | | ^3Au | 3 | 1.1398562 | 31.01707 | 250169.519 | 97.91 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4476740101 2 ^1Ag -108.2643683296 3 ^1Ag -108.2418531389 1 ^3Ag -108.5027180714 2 ^3Ag -108.2875847369 3 ^3Ag -108.2438885332 1 ^1B3u -108.7391748760 2 ^1B3u -108.2336907930 3 ^1B3u -108.1797456204 1 ^3B3u -108.8277948810 2 ^3B3u -108.2577357807 3 ^3B3u -108.2114224140 1 ^1B2u -108.7391741230 2 ^1B2u -108.2336907652 3 ^1B2u -108.1797454707 1 ^3B2u -108.8277949694 2 ^3B2u -108.2577358757 3 ^3B2u -108.2114223756 1 ^1B1g -108.2418530304 2 ^1B1g -108.2341120539 3 ^1B1g -108.0893221983 1 ^3B1g -108.2438886943 2 ^3B1g -108.2351897364 3 ^3B1g -108.0893223020 1 ^1B1u -108.9316185414 2 ^1B1u -108.7827589885 3 ^1B1u -108.5481606640 1 ^3B1u -109.0484281220 2 ^3B1u -109.0011789757 3 ^3B1u -108.7019936605 1 ^1B2g -108.9670447128 2 ^1B2g -108.6152716861 3 ^1B2g -108.3813990363 1 ^3B2g -109.0082714326 2 ^3B2g -108.6701112162 3 ^3B2g -108.4087170049 1 ^1B3g -108.9670447128 2 ^1B3g -108.6152716861 3 ^1B3g -108.3813990363 1 ^3B3g -109.0082714326 2 ^3B3g -108.6701112162 3 ^3B3g -108.4087170049 1 ^1Au -108.9581957213 2 ^1Au -108.9316189150 3 ^1Au -108.0740882700 1 ^3Au -109.0011853765 2 ^3Au -108.9629586980 3 ^3Au -108.0830862298 Total SCF energy: -108.7830412909 Total RSTAR energy: -109.2229424393 Total CCSD energy: -109.1685400390 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4136565 | 11.25617 | 90787.100 | 0.56 | | ^1Ag | 2 | 0.4806520 | 13.07921 | 105490.913 | 0.00 | | ^1Ag | 3 | 0.5590987 | 15.21385 | 122707.976 | 0.12 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4125873 | 11.22707 | 90552.437 | 0.13 | | ^3Ag | 2 | 0.6103275 | 16.60786 | 133951.408 | 6.61 | | ^3Ag | 3 | 0.6146786 | 16.72625 | 134906.353 | 6.68 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4350299 | 11.83777 | 95478.034 | 54.98 | | ^1B3u | 2 | 0.5703359 | 15.51963 | 125174.269 | 34.69 | | ^1B3u | 3 | 0.6089737 | 16.57102 | 133654.277 | 9.21 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3827361 | 10.41478 | 84000.869 | 95.82 | | ^3B3u | 2 | 0.4672217 | 12.71375 | 102543.299 | 1.58 | | ^3B3u | 3 | 0.5292008 | 14.40029 | 116146.144 | 13.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4350299 | 11.83777 | 95478.034 | 54.98 | | ^1B2u | 2 | 0.5703359 | 15.51963 | 125174.270 | 34.69 | | ^1B2u | 3 | 0.6089737 | 16.57102 | 133654.277 | 9.21 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3827361 | 10.41478 | 84000.869 | 95.82 | | ^3B2u | 2 | 0.4672216 | 12.71375 | 102543.298 | 1.58 | | ^3B2u | 3 | 0.5292008 | 14.40029 | 116146.152 | 13.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4806519 | 13.07920 | 105490.893 | 0.00 | | ^1B1g | 2 | 0.5590987 | 15.21385 | 122707.981 | 0.06 | | ^1B1g | 3 | 0.5724615 | 15.57747 | 125640.769 | 2.46 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4125873 | 11.22707 | 90552.435 | 0.13 | | ^3B1g | 2 | 0.4719962 | 12.84367 | 103591.189 | 0.45 | | ^3B1g | 3 | 0.5796649 | 15.77348 | 127221.741 | 2.24 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2550352 | 6.93986 | 55973.758 | 96.23 | | ^1B1u | 2 | 0.4303916 | 11.71155 | 94460.033 | 96.51 | | ^1B1u | 3 | 0.7002696 | 19.05530 | 153691.406 | 92.74 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1214174 | 3.30393 | 26648.032 | 99.50 | | ^3B1u | 2 | 0.1834034 | 4.99066 | 40252.401 | 99.44 | | ^3B1u | 3 | 0.5026416 | 13.67757 | 110317.078 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2440687 | 6.64145 | 53566.886 | 94.31 | | ^1B2g | 2 | 0.5675422 | 15.44361 | 124561.108 | 95.15 | | ^1B2g | 3 | 0.7058922 | 19.20830 | 154925.420 | 46.23 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1971916 | 5.36586 | 43278.557 | 98.80 | | ^3B2g | 2 | 0.5134337 | 13.97124 | 112685.665 | 99.04 | | ^3B2g | 3 | 0.6904370 | 18.78775 | 151533.407 | 43.17 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2440687 | 6.64145 | 53566.886 | 94.31 | | ^1B3g | 2 | 0.5675422 | 15.44361 | 124561.108 | 95.15 | | ^1B3g | 3 | 0.7058922 | 19.20830 | 154925.420 | 46.23 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1971916 | 5.36586 | 43278.557 | 98.80 | | ^3B3g | 2 | 0.5134337 | 13.97124 | 112685.665 | 99.04 | | ^3B3g | 3 | 0.6904370 | 18.78775 | 151533.407 | 43.17 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2345824 | 6.38331 | 51484.896 | 97.61 | | ^1Au | 2 | 0.2550354 | 6.93987 | 55973.793 | 96.23 | | ^1Au | 3 | 0.9390543 | 25.55297 | 206098.586 | 0.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1834035 | 4.99066 | 40252.420 | 99.44 | | ^3Au | 2 | 0.2197734 | 5.98034 | 48234.691 | 99.04 | | ^3Au | 3 | 0.7515812 | 20.45157 | 164953.015 | 1.43 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7548835693 2 ^1Ag -108.6878880682 3 ^1Ag -108.6094413593 1 ^3Ag -108.7559527733 2 ^3Ag -108.5582125118 3 ^3Ag -108.5538614601 1 ^1B3u -108.7335101045 2 ^1B3u -108.5982040976 3 ^1B3u -108.5595663390 1 ^3B3u -108.7858039168 2 ^3B3u -108.7013183845 3 ^3B3u -108.6393392645 1 ^1B2u -108.7335101045 2 ^1B2u -108.5982040962 3 ^1B2u -108.5595663398 1 ^3B2u -108.7858039126 2 ^3B2u -108.7013183917 3 ^3B2u -108.6393392256 1 ^1B1g -108.6878881595 2 ^1B1g -108.6094413347 3 ^1B1g -108.5960785689 1 ^3B1g -108.7559527829 2 ^3B1g -108.6965438504 3 ^3B1g -108.5888751317 1 ^1B1u -108.9135048292 2 ^1B1u -108.7381484551 3 ^1B1u -108.4682704624 1 ^3B1u -109.0471226698 2 ^3B1u -108.9851366045 3 ^3B1u -108.6658984433 1 ^1B2g -108.9244713479 2 ^1B2g -108.6009978677 3 ^1B2g -108.4626478802 1 ^3B2g -108.9713484215 2 ^3B2g -108.6551063679 3 ^3B2g -108.4781030272 1 ^1B3g -108.9244713479 2 ^1B3g -108.6009978677 3 ^1B3g -108.4626478802 1 ^3B3g -108.9713484215 2 ^3B3g -108.6551063679 3 ^3B3g -108.4781030272 1 ^1Au -108.9339575925 2 ^1Au -108.9135046695 3 ^1Au -108.2294857753 1 ^3Au -108.9851365163 2 ^3Au -108.9487666151 3 ^3Au -108.4169587941 Total SCF energy: -108.7830412909 Total RSTAR energy: -109.1685400390 Total CC3 energy: -109.1946408106 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3544222 | 9.64432 | 77786.691 | 0.42 | | ^1Ag | 2 | 0.4285998 | 11.66279 | 94066.778 | 0.00 | | ^1Ag | 3 | 0.4888293 | 13.30172 | 107285.624 | 0.07 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3568521 | 9.71044 | 78319.991 | 0.11 | | ^3Ag | 2 | 0.5358569 | 14.58141 | 117606.998 | 2.69 | | ^3Ag | 3 | 0.5365038 | 14.59901 | 117748.976 | 3.02 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3886885 | 10.57675 | 85307.266 | 29.13 | | ^1B3u | 2 | 0.4721988 | 12.84918 | 103635.667 | 0.03 | | ^1B3u | 3 | 0.5092520 | 13.85745 | 111767.902 | 24.98 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3693768 | 10.05125 | 81068.830 | 84.11 | | ^3B3u | 2 | 0.3889297 | 10.58332 | 85360.205 | 11.87 | | ^3B3u | 3 | 0.4468983 | 12.16072 | 98082.838 | 49.61 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3886885 | 10.57675 | 85307.266 | 29.13 | | ^1B2u | 2 | 0.4721988 | 12.84918 | 103635.654 | 0.03 | | ^1B2u | 3 | 0.5092642 | 13.85778 | 111770.575 | 24.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3693768 | 10.05125 | 81068.835 | 84.11 | | ^3B2u | 2 | 0.3889297 | 10.58332 | 85360.205 | 11.87 | | ^3B2u | 3 | 0.4468984 | 12.16072 | 98082.858 | 49.61 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4285992 | 11.66278 | 94066.642 | 0.00 | | ^1B1g | 2 | 0.4888298 | 13.30174 | 107285.740 | 0.04 | | ^1B1g | 3 | 0.5076893 | 13.81493 | 111424.929 | 0.71 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3568535 | 9.71048 | 78320.284 | 0.11 | | ^3B1g | 2 | 0.4085778 | 11.11797 | 89672.467 | 0.33 | | ^3B1g | 3 | 0.4907319 | 13.35350 | 107703.211 | 0.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2407739 | 6.55179 | 52843.757 | 96.33 | | ^1B1u | 2 | 0.3754561 | 10.21668 | 82403.082 | 96.79 | | ^1B1u | 3 | 0.6545950 | 17.81244 | 143666.993 | 90.94 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1231016 | 3.34976 | 27017.673 | 99.48 | | ^3B1u | 2 | 0.1781020 | 4.84640 | 39088.871 | 99.45 | | ^3B1u | 3 | 0.4960851 | 13.49916 | 108878.095 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2382126 | 6.48209 | 52281.624 | 93.45 | | ^1B2g | 2 | 0.5497953 | 14.96069 | 120666.110 | 92.61 | | ^1B2g | 3 | 0.6412606 | 17.44959 | 140740.436 | 33.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1928927 | 5.24888 | 42335.057 | 98.67 | | ^3B2g | 2 | 0.5009782 | 13.63231 | 109952.002 | 98.72 | | ^3B2g | 3 | 0.6061973 | 16.49547 | 133044.938 | 14.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2382126 | 6.48209 | 52281.624 | 93.45 | | ^1B3g | 2 | 0.5497953 | 14.96069 | 120666.110 | 92.61 | | ^1B3g | 3 | 0.6412606 | 17.44959 | 140740.436 | 33.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1928927 | 5.24888 | 42335.057 | 98.67 | | ^3B3g | 2 | 0.5009782 | 13.63231 | 109952.002 | 98.72 | | ^3B3g | 3 | 0.6061973 | 16.49547 | 133044.938 | 14.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2225044 | 6.05465 | 48834.073 | 97.89 | | ^1Au | 2 | 0.2407746 | 6.55181 | 52843.920 | 96.33 | | ^1Au | 3 | 0.8185664 | 22.27433 | 179654.566 | 0.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1781024 | 4.84641 | 39088.954 | 99.45 | | ^3Au | 2 | 0.2086625 | 5.67800 | 45796.129 | 98.97 | | ^3Au | 3 | 0.6612885 | 17.99458 | 145136.050 | 1.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8402185656 2 ^1Ag -108.7660410320 3 ^1Ag -108.7058115347 1 ^3Ag -108.8377886718 2 ^3Ag -108.6587838938 3 ^3Ag -108.6581369965 1 ^1B3u -108.8059523052 2 ^1B3u -108.7224419631 3 ^1B3u -108.6853887732 1 ^3B3u -108.8252640388 2 ^3B3u -108.8057110957 3 ^3B3u -108.7477425154 1 ^1B2u -108.8059523048 2 ^1B2u -108.7224420233 3 ^1B2u -108.6853765933 1 ^3B2u -108.8252640153 2 ^3B2u -108.8057110969 3 ^3B2u -108.7477424228 1 ^1B1g -108.7660416477 2 ^1B1g -108.7058110055 3 ^1B1g -108.6869514736 1 ^3B1g -108.8377873365 2 ^3B1g -108.7860629859 3 ^3B1g -108.7039088697 1 ^1B1u -108.9538669340 2 ^1B1u -108.8191847417 3 ^1B1u -108.5400458187 1 ^3B1u -109.0715392336 2 ^3B1u -109.0165388081 3 ^3B1u -108.6985557029 1 ^1B2g -108.9564282023 2 ^1B2g -108.6448455533 3 ^1B2g -108.5533801964 1 ^3B2g -109.0017480945 2 ^3B2g -108.6936626251 3 ^3B2g -108.5884434635 1 ^1B3g -108.9564282023 2 ^1B3g -108.6448455533 3 ^1B3g -108.5533801964 1 ^3B3g -109.0017480945 2 ^3B3g -108.6936626251 3 ^3B3g -108.5884434635 1 ^1Au -108.9721363989 2 ^1Au -108.9538661936 3 ^1Au -108.3760743703 1 ^3Au -109.0165384283 2 ^3Au -108.9859782917 3 ^3Au -108.5333523015 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1906.142 416.221 Date and time (Linux) : Wed Oct 9 08:33:00 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 31 minutes 46 seconds Total wall time used in DALTON: 6 minutes 56 seconds Date and time (Linux) : Wed Oct 9 08:33:00 2019 Host name : nazare086.cluster