************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:53:25 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 1.55000000 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 --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % 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 ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 25.563055 0.000000 1.000000 0.000000 IC 25.563055 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 19769.90 MHz ( 0.659453 cm-1) @ Nuclear repulsion energy : 26.129032258065 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.03 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 -26.384300 -1.695799 -0.797753 Huckel EHT eigenvalues for symmetry : 2 -0.776232 Huckel EHT eigenvalues for symmetry : 3 -0.776232 Huckel EHT eigenvalues for symmetry : 5 -26.383158 -1.498502 -0.610888 Huckel EHT eigenvalues for symmetry : 6 -0.683768 Huckel EHT eigenvalues for symmetry : 7 -0.683768 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:53:25 2019 Host name : nazare070.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 18 @ 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 9 | 3 1 1 0 2 1 1 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 18 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 -198.597361525 1.16D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.005249 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.640651951 2.21D-01 -4.33D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001993 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.643033135 5.88D-02 -2.38D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003157 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.643294070 1.78D-02 -2.61D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002668 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.643311063 2.79D-03 -1.70D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002824 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.643311459 2.12D-04 -3.96D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002806 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.643311462 2.78D-05 -3.03D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002807 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.643311462 1.71D-06 -5.60D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002807 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.643311462 3.12D-07 -1.99D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.643311461926 3.12D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.44901519 -1.68391982 -0.66679683 1.49297091 1.60273453 3.70107936 3.90161768 7.61908047 2 B3u -0.77096224 1.28447928 3.83397083 3 B2u -0.77096224 1.28447928 3.83397083 4 B1g 3.90161768 5 B1u -26.44886397 -1.54373226 -0.03784272 1.39367658 2.11506608 3.91114489 4.43825000 7.81657698 6 B2g -0.69367349 1.49291711 3.96986630 7 B3g -0.69367349 1.49291711 3.96986630 8 Au 3.91114489 E(LUMO) : -0.03784272 au (symmetry 5) - E(HOMO) : -0.66679683 au (symmetry 1) ------------------------------------------ gap : 0.62895412 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.023 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.643311461926 @ Nuclear repulsion: 26.129032258065 @ Electronic energy: -224.772343719991 @ Final gradient norm: 0.000000312229 Date and time (Linux) : Wed Oct 9 09:53:25 2019 Host name : nazare070.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 F :s 0.7073 -0.0002 0.0081 0.3515 0.1123 -0.0187 -0.0000 2 F :s 0.0015 0.6867 0.1413 1.5651 0.5682 -0.0541 -0.0000 3 F :s 0.0001 -0.0110 -0.0002 -2.0035 -0.5451 0.1130 0.0000 4 F :pz -0.0007 -0.0474 0.6222 0.3069 -0.9802 0.0132 0.0000 5 F :pz 0.0004 0.0006 0.0319 -0.4321 1.0301 -0.0545 -0.0000 6 F :dxx -0.0004 -0.0018 0.0038 0.0908 0.0222 0.1898 -0.3535 7 F :dyy -0.0004 -0.0018 0.0038 0.0908 0.0222 0.1898 0.3535 8 F :dzz -0.0006 0.0017 -0.0087 0.0795 0.0220 -0.4177 -0.0000 Orbital 8 1 F :s 0.3942 2 F :s 2.8695 3 F :s -0.8960 4 F :pz 0.0348 5 F :pz -0.0105 6 F :dxx -0.5672 7 F :dyy -0.5672 8 F :dzz -0.5714 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6924 -0.9348 -0.0399 2 F :px -0.0071 1.0981 0.0699 3 F :dxz -0.0054 -0.0167 0.7056 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6924 -0.9348 -0.0399 2 F :py -0.0071 1.0981 0.0699 3 F :dyz -0.0054 -0.0167 0.7056 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7070 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7074 0.0028 -0.0037 -0.1495 0.4383 0.0000 0.1761 2 F :s 0.0018 0.7338 -0.1549 -0.7360 1.7393 0.0000 0.7385 3 F :s -0.0008 -0.0019 -0.0456 0.7459 -2.6288 -0.0000 -0.9789 4 F :pz -0.0006 0.0551 0.7143 -0.8336 -0.4462 0.0000 -0.1926 5 F :pz 0.0009 -0.0098 0.1395 1.2278 1.0789 0.0000 0.5465 6 F :dxx -0.0003 -0.0004 -0.0015 -0.0403 0.0634 0.3536 0.2036 7 F :dyy -0.0003 -0.0004 -0.0015 -0.0403 0.0634 -0.3536 0.2036 8 F :dzz -0.0006 -0.0024 0.0030 -0.0302 0.1652 -0.0000 -0.4222 Orbital 8 1 F :s 0.3156 2 F :s 2.6298 3 F :s -0.3546 4 F :pz 0.0712 5 F :pz -0.3069 6 F :dxx -0.6202 7 F :dyy -0.6202 8 F :dzz -0.5333 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7343 -0.9300 0.0686 2 F :px -0.0062 1.2729 -0.1156 3 F :dxz -0.0005 0.0278 0.7097 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7343 -0.9300 0.0686 2 F :py -0.0062 1.2729 -0.1156 3 F :dyz -0.0005 0.0278 0.7097 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7072 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:53:25 2019 Host name : nazare070.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 : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -199.0750327235933241 Iter. 1: Coupled cluster CC2 energy : -199.0750851964433252 Iter. 2: Coupled cluster CC2 energy : -199.0826890963663800 Iter. 3: Coupled cluster CC2 energy : -199.0845462867250433 Iter. 4: Coupled cluster CC2 energy : -199.0845430184029965 Iter. 5: Coupled cluster CC2 energy : -199.0845483069989825 Iter. 6: Coupled cluster CC2 energy : -199.0845490553440413 Iter. 7: Coupled cluster CC2 energy : -199.0845493534311856 Iter. 8: Coupled cluster CC2 energy : -199.0845492726144812 Iter. 9: Coupled cluster CC2 energy : -199.0845492686300702 CC2 energy converged to within 0.10D-07 is -199.084549268630 Final 2-norm of the CC vector function: 4.73955863D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6433114619 Total MP2 energy: -199.0750327236 Total CC2 energy: -199.0845492686 +--------------------------------------------+ ! 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: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.818 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 0.9298766672 25.3032312598 2 1.2330951467 33.5542258038 3 1.3108940997 35.6712430045 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.154672601403632 @@ 1 2 -197.851454121949104 @@ 1 3 -197.773655168967480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6187 % Double Excitation Contribution : 16.3813 % ||T1||/||T2|| : 2.2593 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 | | -0.907152 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | -0.223625 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.294152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.182887 Printed all double excitations greater than 0.080948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2735 % Double Excitation Contribution : 64.7265 % ||T1||/||T2|| : 0.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.385491 | | 5 5 | 1 2 | 26 | | -0.435303 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.776693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.118783 Printed all double excitations greater than 0.160906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4574 % Double Excitation Contribution : 99.5426 % ||T1||/||T2|| : 0.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.047207 | | 7 7 | 1 1 | 34 | | -0.047207 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.705393 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.705393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.013527 Printed all double excitations greater than 0.199542 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8558268653 23.2882336477 2 1.3398271177 36.4585504754 3 1.4048077800 38.2267642424 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.228722403372643 @@ 1 2 -197.744722150901566 @@ 1 3 -197.679741488641639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6631 % Double Excitation Contribution (+/-): 0.2318 % / 1.1052 % ||T1||/||T2|| : 8.5906 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 | | 0.986787 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.067495 | | 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.027521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9374 % Double Excitation Contribution (+/-): 0.4175 % / 0.6451 % ||T1||/||T2|| : 9.6492 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 | | 0.638615 | | 3 3 | 1 1 | 18 | | 0.638615 | | 6 6 | 1 1 | 32 | | 0.269034 | | 7 7 | 1 1 | 34 | | 0.269034 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.036453 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.036453 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.047127 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.047127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7883 % Double Excitation Contribution (+/-): 0.9244 % / 1.2872 % ||T1||/||T2|| : 6.6494 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 | | -0.686610 | | 3 3 | 1 1 | 18 | | 0.686610 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.055766 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.055766 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.029829 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.030881 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | -0.029829 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | 0.030881 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.061743 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.061743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029743 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0990995489 2.6966359012 2 1.3511596059 36.7669231661 3 1.4604727717 39.7414857190 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.985449719691502 @@ 2 2 -197.733389662693412 @@ 2 3 -197.624076496926136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8319 % Double Excitation Contribution : 6.1681 % ||T1||/||T2|| : 3.9003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.965978 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.204803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.193734 Printed all double excitations greater than 0.049671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9371 % Double Excitation Contribution : 80.0629 % ||T1||/||T2|| : 0.4990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.361191 | | 5 6 | 1 1 | 17 | | -0.171244 | | 5 6 | 2 1 | 18 | | 0.194967 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.892629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.089302 Printed all double excitations greater than 0.178956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7409 % Double Excitation Contribution : 11.2591 % ||T1||/||T2|| : 2.8074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.934801 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.185289 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.140653 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.129734 | | 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.099890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.188405 Printed all double excitations greater than 0.067109 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0589093123 1.6030039309 2 1.3288321792 36.1593629799 3 1.4311420964 38.9433574436 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.025639956317349 @@ 2 2 -197.755717089388213 @@ 2 3 -197.653407172251946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5052 % Double Excitation Contribution (+/-): 0.2628 % / 1.2319 % ||T1||/||T2|| : 8.1179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.988617 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.085472 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027648 | | 2 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.026577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.7677 % Double Excitation Contribution (+/-): 0.1506 % / 49.0817 % ||T1||/||T2|| : 1.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.605146 | | 5 6 | 1 1 | 17 | | 0.203353 | | 5 6 | 2 1 | 18 | | -0.309022 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.698420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.142503 Printed all double excitations greater than 0.140332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5088 % Double Excitation Contribution (+/-): 1.0304 % / 2.4608 % ||T1||/||T2|| : 5.2577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.947989 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.075268 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.079578 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.083153 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.048626 | | 2 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.045994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196478 Printed all double excitations greater than 0.037369 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0990995489 2.6966359012 2 1.3511596059 36.7669231661 3 1.4604727717 39.7414857190 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.985449719691502 @@ 3 2 -197.733389662693412 @@ 3 3 -197.624076496926136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8319 % Double Excitation Contribution : 6.1681 % ||T1||/||T2|| : 3.9003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.965978 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.204803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.193734 Printed all double excitations greater than 0.049671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9371 % Double Excitation Contribution : 80.0629 % ||T1||/||T2|| : 0.4990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.361191 | | 5 7 | 1 1 | 18 | | -0.171244 | | 5 7 | 2 1 | 19 | | 0.194967 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.892629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.089302 Printed all double excitations greater than 0.178956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7409 % Double Excitation Contribution : 11.2591 % ||T1||/||T2|| : 2.8074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.934801 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.185289 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.140653 | | 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | -0.099890 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.129734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.188405 Printed all double excitations greater than 0.067109 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0589093123 1.6030039309 2 1.3288321792 36.1593629799 3 1.4311420964 38.9433574436 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.025639956317349 @@ 3 2 -197.755717089388241 @@ 3 3 -197.653407172251946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5052 % Double Excitation Contribution (+/-): 0.2628 % / 1.2319 % ||T1||/||T2|| : 8.1179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.988617 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.085472 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027648 | | 8 1 2 5 | 1 4 1 2 | 7 31 | (-) 1801 | -0.026577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.7677 % Double Excitation Contribution (+/-): 0.1506 % / 49.0817 % ||T1||/||T2|| : 1.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.605146 | | 5 7 | 1 1 | 18 | | 0.203353 | | 5 7 | 2 1 | 19 | | -0.309022 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.698420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.142503 Printed all double excitations greater than 0.140332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5088 % Double Excitation Contribution (+/-): 1.0304 % / 2.4608 % ||T1||/||T2|| : 5.2577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.947989 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.075268 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.079578 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.083153 | | 8 1 2 5 | 1 4 1 2 | 7 31 | (-) 1801 | 0.045994 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.048626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196478 Printed all double excitations greater than 0.037369 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.421 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3108940944 35.6712428607 2 1.4385033782 39.1436681109 3 1.4391667747 39.1617200493 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.773655174252042 @@ 4 2 -197.646045890454928 @@ 4 3 -197.645382493904776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2293 % Double Excitation Contribution : 99.7707 % ||T1||/||T2|| : 0.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.033421 | | 7 6 | 1 1 | 10 | | 0.033421 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.998783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.009576 Printed all double excitations greater than 0.199771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1868 % Double Excitation Contribution : 7.8132 % ||T1||/||T2|| : 3.4349 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 | | 0.677965 | | 3 2 | 1 1 | 4 | | -0.679442 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.087914 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.087707 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.148467 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.148802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.192028 Printed all double excitations greater than 0.055904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3613 % Double Excitation Contribution : 24.6387 % ||T1||/||T2|| : 1.7489 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 | | 0.611278 | | 3 2 | 1 1 | 4 | | 0.611960 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.419404 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.139717 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.139864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.173622 Printed all double excitations greater than 0.099275 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3108793762 35.6708423581 2 1.4048081705 38.2267748687 3 1.4340097970 39.0213915460 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.773669892452943 @@ 4 2 -197.679741098131672 @@ 4 3 -197.650539471668139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9557 % Double Excitation Contribution (+/-): 0.0095 % / 99.0348 % ||T1||/||T2|| : 0.0982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.068151 | | 7 6 | 1 1 | 10 | | 0.068151 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.995098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.019552 Printed all double excitations greater than 0.199042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7884 % Double Excitation Contribution (+/-): 0.9244 % / 1.2872 % ||T1||/||T2|| : 6.6495 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 | | 0.686620 | | 3 2 | 1 1 | 4 | | 0.686600 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.055764 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.055766 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | -0.029828 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.030880 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.029829 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.030882 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.061745 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.061740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7772 % Double Excitation Contribution (+/-): 1.4397 % / 5.7831 % ||T1||/||T2|| : 3.5840 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 | | 0.680863 | | 3 2 | 1 1 | 4 | | -0.681024 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.067495 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.067493 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.195935 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.074029 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.074029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.192642 Printed all double excitations greater than 0.053751 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5087722551 13.8443973093 2 1.0538185755 28.6758621444 3 1.3732483517 37.3679885150 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.575777013514141 @@ 5 2 -198.030730693170199 @@ 5 3 -197.711300916886813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0691 % Double Excitation Contribution : 2.9309 % ||T1||/||T2|| : 5.7549 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 | | 0.959652 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.077260 | | 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.057772 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.064795 | | 3 1 7 1 | 1 3 1 3 | 35 13 | 467 | -0.036579 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.044968 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.044968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2856 % Double Excitation Contribution : 13.7144 % ||T1||/||T2|| : 2.5083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.917692 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.306419 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.091619 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.091619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.185780 Printed all double excitations greater than 0.074066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1209 % Double Excitation Contribution : 29.8791 % ||T1||/||T2|| : 1.5319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.592088 | | 3 7 | 1 1 | 35 | | 0.592088 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.112191 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.112191 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.353132 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.353132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.167476 Printed all double excitations greater than 0.109324 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1166496506 3.1741984613 2 0.9811069897 26.6972792467 3 1.2841817780 34.9443637571 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.967899617997290 @@ 5 2 -198.103442278970988 @@ 5 3 -197.800367490612729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6245 % Double Excitation Contribution (+/-): 0.0936 % / 0.2818 % ||T1||/||T2|| : 16.2890 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 | | 0.993811 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012477 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013512 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.023539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5901 % Double Excitation Contribution (+/-): 0.2267 % / 1.1832 % ||T1||/||T2|| : 8.3622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.984668 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.072003 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | -0.026763 | | 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | 0.024814 | | 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | 0.024814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4096 % Double Excitation Contribution (+/-): 0.6340 % / 0.9564 % ||T1||/||T2|| : 7.8663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.671000 | | 3 7 | 1 1 | 35 | | 0.671000 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.050702 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.050702 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.027052 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.027052 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.042778 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.042778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025222 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.316 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1671097304 4.5472870785 2 1.2841359445 34.9431165627 3 1.5237320249 41.4628575628 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.917439538252751 @@ 6 2 -197.800413324163998 @@ 6 3 -197.560817243721999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4110 % Double Excitation Contribution : 7.5890 % ||T1||/||T2|| : 3.4896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.958856 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.233844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8422 % Double Excitation Contribution : 81.1578 % ||T1||/||T2|| : 0.4818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.367948 | | 5 2 | 1 1 | 7 | | -0.205485 | | 5 2 | 2 1 | 8 | | 0.098431 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.898914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.086815 Printed all double excitations greater than 0.180175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6529 % Double Excitation Contribution : 12.3471 % ||T1||/||T2|| : 2.6644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.196841 | | 5 2 | 2 1 | 8 | | 0.909772 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.231567 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.156314 | | 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | -0.101768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.187246 Printed all double excitations greater than 0.070277 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1372290027 3.7341911181 2 1.2586832849 34.2505144647 3 1.4952337250 40.6873793743 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.947320265897474 @@ 6 2 -197.825865983708297 @@ 6 3 -197.589315543642243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2997 % Double Excitation Contribution (+/-): 0.2514 % / 1.4490 % ||T1||/||T2|| : 7.6034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.987803 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.096341 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.027581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.6941 % Double Excitation Contribution (+/-): 0.1452 % / 53.1607 % ||T1||/||T2|| : 0.9359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.614200 | | 5 2 | 1 1 | 7 | | -0.249659 | | 5 2 | 2 1 | 8 | | 0.148072 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.727120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.136666 Printed all double excitations greater than 0.146022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3055 % Double Excitation Contribution (+/-): 0.5527 % / 1.1418 % ||T1||/||T2|| : 7.6167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.446793 | | 5 2 | 2 1 | 8 | | 0.873638 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.028444 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.055620 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.056268 | | 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | -0.038903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026035 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.317 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1671097304 4.5472870785 2 1.2841359445 34.9431165627 3 1.5237320249 41.4628575628 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.917439538252751 @@ 7 2 -197.800413324163998 @@ 7 3 -197.560817243721999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4110 % Double Excitation Contribution : 7.5890 % ||T1||/||T2|| : 3.4896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.958856 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.233844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8422 % Double Excitation Contribution : 81.1578 % ||T1||/||T2|| : 0.4818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.367948 | | 5 3 | 1 1 | 8 | | -0.205485 | | 5 3 | 2 1 | 9 | | 0.098431 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.898914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.086815 Printed all double excitations greater than 0.180175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6529 % Double Excitation Contribution : 12.3471 % ||T1||/||T2|| : 2.6644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.196841 | | 5 3 | 2 1 | 9 | | 0.909772 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.231567 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.156314 | | 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | -0.101768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.187246 Printed all double excitations greater than 0.070277 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1372290027 3.7341911181 2 1.2586832849 34.2505144647 3 1.4952337250 40.6873793743 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.947320265897503 @@ 7 2 -197.825865983708297 @@ 7 3 -197.589315543642243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2997 % Double Excitation Contribution (+/-): 0.2514 % / 1.4490 % ||T1||/||T2|| : 7.6034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.987803 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.096341 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.027581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.6941 % Double Excitation Contribution (+/-): 0.1452 % / 53.1607 % ||T1||/||T2|| : 0.9359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.614200 | | 5 3 | 1 1 | 8 | | -0.249659 | | 5 3 | 2 1 | 9 | | 0.148072 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.727120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.136666 Printed all double excitations greater than 0.146022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3055 % Double Excitation Contribution (+/-): 0.5527 % / 1.1418 % ||T1||/||T2|| : 7.6167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.446793 | | 5 3 | 2 1 | 9 | | 0.873638 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.028444 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.055620 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.056268 | | 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | -0.038903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026035 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.637 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3682512788 37.2320112421 2 1.3732493909 37.3680167929 3 1.3924754002 37.8911831190 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.716297989870071 @@ 8 2 -197.711299877693023 @@ 8 3 -197.692073868384739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.2320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6097 % Double Excitation Contribution : 21.3903 % ||T1||/||T2|| : 1.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.626913 | | 3 6 | 1 1 | 10 | | 0.626932 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.118855 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.118852 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.281775 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.281783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.177324 Printed all double excitations greater than 0.092499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1185 % Double Excitation Contribution : 29.8815 % ||T1||/||T2|| : 1.5318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.592013 | | 3 6 | 1 1 | 10 | | 0.592143 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.112197 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.112174 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.353113 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.353189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.167474 Printed all double excitations greater than 0.109328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7892 % Double Excitation Contribution : 84.2108 % ||T1||/||T2|| : 0.4330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.279742 | | 3 6 | 1 1 | 10 | | -0.279754 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.645137 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.645162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.079471 Printed all double excitations greater than 0.183533 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3378733824 36.4053866340 2 1.3683767475 37.2354254201 3 1.3897030982 37.8157449428 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.746675886183397 @@ 8 2 -197.716172521134325 @@ 8 3 -197.694846170432328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1203 % Double Excitation Contribution (+/-): 0.9610 % / 1.9187 % ||T1||/||T2|| : 5.8073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.691943 | | 3 6 | 1 1 | 10 | | 0.691931 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.058694 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.058695 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.034280 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.035622 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.034282 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.035623 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.053822 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.055547 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.053825 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.055546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3254 % Double Excitation Contribution (+/-): 1.1489 % / 6.5258 % ||T1||/||T2|| : 3.4684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.679080 | | 3 6 | 1 1 | 10 | | 0.679101 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.063065 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.063064 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.057998 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.157743 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.057997 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.157747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.192172 Printed all double excitations greater than 0.055406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8757 % Double Excitation Contribution (+/-): 0.0500 % / 90.0743 % ||T1||/||T2|| : 0.3310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.207035 | | 3 6 | 1 1 | 10 | | -0.207029 | | 6 3 | 1 1 | 6 | | -0.080173 | | 7 2 | 1 1 | 4 | | -0.080176 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.670834 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.670814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.062851 Printed all double excitations greater than 0.189868 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.0845492686300702 Iter. 1: Coupled cluster CCSD energy : -199.0686991258635885 Iter. 2: Coupled cluster CCSD energy : -199.0786297871530053 Iter. 3: Coupled cluster CCSD energy : -199.0847924022431812 Iter. 4: Coupled cluster CCSD energy : -199.0854826274134837 Iter. 5: Coupled cluster CCSD energy : -199.0856384016946947 Iter. 6: Coupled cluster CCSD energy : -199.0855880187386617 Iter. 7: Coupled cluster CCSD energy : -199.0856060623102906 Iter. 8: Coupled cluster CCSD energy : -199.0855940079697746 Iter. 9: Coupled cluster CCSD energy : -199.0855914281254684 Iter. 10: Coupled cluster CCSD energy : -199.0855917642924169 Iter. 11: Coupled cluster CCSD energy : -199.0855910052713682 Iter. 12: Coupled cluster CCSD energy : -199.0855911110200225 Iter. 13: Coupled cluster CCSD energy : -199.0855910006820864 Iter. 14: Coupled cluster CCSD energy : -199.0855910343220216 Iter. 15: Coupled cluster CCSD energy : -199.0855910613995263 Iter. 16: Coupled cluster CCSD energy : -199.0855910869457830 Iter. 17: Coupled cluster CCSD energy : -199.0855910885100286 CCSD energy converged to within 0.10D-07 is -199.085591088510 Final 2-norm of the CC vector function: 1.75764655D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6433114619 Total RSTAR energy: -199.0845492686 Total CCSD energy: -199.0855910885 +--------------------------------------------+ ! 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: 2617 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 0.2707074123 7.3663234034 2 0.2739972796 7.4558452467 3 0.6826550095 18.5759877468 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.814883676254908 @@ 1 2 -198.811593808947379 @@ 1 3 -198.402936078995481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0391 % Double Excitation Contribution : 99.9609 % ||T1||/||T2|| : 0.0198 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 | | -0.007921 | | 3 3 | 1 1 | 18 | | 0.007921 | | 6 6 | 1 1 | 32 | | 0.010439 | | 6 6 | 2 1 | 33 | | 0.004168 | | 7 7 | 1 1 | 34 | | -0.010439 | | 7 7 | 2 1 | 35 | | -0.004168 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.568315 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.568315 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.409328 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.409328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.003953 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0852 % Double Excitation Contribution : 99.9148 % ||T1||/||T2|| : 0.0292 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 | | 0.008199 | | 3 3 | 1 1 | 18 | | 0.008199 | | 5 5 | 1 2 | 26 | | 0.021003 | | 6 6 | 1 1 | 32 | | -0.010501 | | 7 7 | 1 1 | 34 | | -0.010501 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.561490 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.561490 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.418043 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.418043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.005838 Printed all double excitations greater than 0.199915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4823 % Double Excitation Contribution : 82.5177 % ||T1||/||T2|| : 0.4603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.154558 | | 5 5 | 1 2 | 26 | | -0.384766 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.837580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.083624 Printed all double excitations greater than 0.181679 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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 0.8474746221 23.0609575513 2 1.3350338732 36.3281196564 3 1.4130731051 38.4516751801 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.238116466368467 @@ 1 2 -197.750557215330872 @@ 1 3 -197.672517983394556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7258 % Double Excitation Contribution (+/-): 0.1188 % / 2.1553 % ||T1||/||T2|| : 6.5553 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 | | 0.981913 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.114981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2827 % Double Excitation Contribution (+/-): 0.1249 % / 1.5924 % ||T1||/||T2|| : 7.5651 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 | | 0.597939 | | 3 3 | 1 1 | 18 | | 0.597939 | | 6 6 | 1 1 | 32 | | 0.345584 | | 7 7 | 1 1 | 34 | | 0.345584 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.050814 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.050814 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.062426 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.039360 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.039360 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.031513 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.031513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198275 Printed all double excitations greater than 0.026209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4375 % Double Excitation Contribution (+/-): 0.1549 % / 1.4076 % ||T1||/||T2|| : 7.9372 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 | | -0.638558 | | 3 3 | 1 1 | 18 | | 0.638558 | | 6 6 | 1 1 | 32 | | -0.290337 | | 7 7 | 1 1 | 34 | | 0.290337 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.051576 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.051576 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.046950 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.046950 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | -0.028435 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.028435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025000 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0879072208 2.3920771596 2 0.6858685442 18.6634324733 3 1.1456698902 31.1752635592 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.997683867725300 @@ 2 2 -198.399722544325527 @@ 2 3 -197.939921198338226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2294 % Double Excitation Contribution : 12.7706 % ||T1||/||T2|| : 2.6135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.931431 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.332899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.186793 Printed all double excitations greater than 0.071472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2188 % Double Excitation Contribution : 87.7812 % ||T1||/||T2|| : 0.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.101372 | | 5 6 | 1 1 | 17 | | -0.330024 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.905345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.069911 Printed all double excitations greater than 0.187383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7346 % Double Excitation Contribution : 99.2654 % ||T1||/||T2|| : 0.0860 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 | | 0.024185 | | 1 2 | 2 1 | 8 | | 0.056323 | | 5 6 | 1 1 | 17 | | -0.038825 | | 5 6 | 3 1 | 19 | | -0.036203 | | 5 6 | 5 1 | 21 | | 0.019505 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.777202 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.601673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.017142 Printed all double excitations greater than 0.199264 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.0551196208 1.4998811781 2 0.6136616268 16.6985823020 3 1.1069896151 30.1227197340 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.030471467745258 @@ 2 2 -198.471929461699943 @@ 2 3 -197.978601473371214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4595 % Double Excitation Contribution (+/-): 0.1195 % / 2.4210 % ||T1||/||T2|| : 6.1937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.983256 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.138450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197443 Printed all double excitations greater than 0.031878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7557 % Double Excitation Contribution (+/-): 1.3800 % / 72.8643 % ||T1||/||T2|| : 0.5890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.189234 | | 5 6 | 1 1 | 17 | | 0.462003 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.828758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.101500 Printed all double excitations greater than 0.172330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1161 % Double Excitation Contribution (+/-): 0.4188 % / 97.4651 % ||T1||/||T2|| : 0.1470 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 | | -0.035724 | | 1 2 | 2 1 | 8 | | -0.087316 | | 5 6 | 1 1 | 17 | | 0.062555 | | 5 6 | 3 1 | 19 | | 0.074871 | | 5 6 | 5 1 | 21 | | -0.042068 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.845053 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.488059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.029093 Printed all double excitations greater than 0.197873 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0879072208 2.3920771596 2 0.6858685442 18.6634324733 3 1.1456698902 31.1752635592 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.997683867725300 @@ 3 2 -198.399722544325499 @@ 3 3 -197.939921198338226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2294 % Double Excitation Contribution : 12.7706 % ||T1||/||T2|| : 2.6135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.931431 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.332899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.186793 Printed all double excitations greater than 0.071472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2188 % Double Excitation Contribution : 87.7812 % ||T1||/||T2|| : 0.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.101372 | | 5 7 | 1 1 | 18 | | -0.330024 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.905345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.069911 Printed all double excitations greater than 0.187383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7346 % Double Excitation Contribution : 99.2654 % ||T1||/||T2|| : 0.0860 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 | | 0.024185 | | 1 3 | 2 1 | 9 | | 0.056323 | | 5 7 | 1 1 | 18 | | -0.038825 | | 5 7 | 3 1 | 20 | | -0.036203 | | 5 7 | 5 1 | 22 | | 0.019505 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.777202 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.601673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.017142 Printed all double excitations greater than 0.199264 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.0551196208 1.4998811781 2 0.6136616268 16.6985823020 3 1.1069896151 30.1227197340 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.030471467745258 @@ 3 2 -198.471929461699943 @@ 3 3 -197.978601473371214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4595 % Double Excitation Contribution (+/-): 0.1195 % / 2.4210 % ||T1||/||T2|| : 6.1937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.983256 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.138450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197443 Printed all double excitations greater than 0.031878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7557 % Double Excitation Contribution (+/-): 1.3800 % / 72.8643 % ||T1||/||T2|| : 0.5890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.189234 | | 5 7 | 1 1 | 18 | | 0.462003 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.828758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.101500 Printed all double excitations greater than 0.172330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1161 % Double Excitation Contribution (+/-): 0.4188 % / 97.4651 % ||T1||/||T2|| : 0.1470 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 | | -0.035724 | | 1 3 | 2 1 | 9 | | -0.087316 | | 5 7 | 1 1 | 18 | | 0.062555 | | 5 7 | 3 1 | 20 | | 0.074871 | | 5 7 | 5 1 | 22 | | -0.042068 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.845053 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.488059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.029093 Printed all double excitations greater than 0.197873 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 0.2707067851 7.3663063367 2 0.7742055362 21.0672043038 3 1.4658488471 39.8877761732 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.814884303443876 @@ 4 2 -198.311385552280427 @@ 4 3 -197.619742241373473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0197 % Double Excitation Contribution : 99.9803 % ||T1||/||T2|| : 0.0140 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 | | -0.005621 | | 3 2 | 1 1 | 4 | | -0.005621 | | 6 7 | 1 1 | 12 | | 0.007409 | | 6 7 | 2 1 | 13 | | 0.002961 | | 7 6 | 1 1 | 10 | | 0.007409 | | 7 6 | 2 1 | 11 | | 0.002961 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.807129 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.581337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.002806 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0892 % Double Excitation Contribution : 99.9108 % ||T1||/||T2|| : 0.0299 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 | | 0.016694 | | 3 2 | 1 1 | 4 | | 0.016694 | | 6 7 | 1 1 | 12 | | 0.011989 | | 7 6 | 1 1 | 10 | | 0.011989 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.563279 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.790106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.005972 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0265 % Double Excitation Contribution : 4.9735 % ||T1||/||T2|| : 4.3711 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 | | 0.659095 | | 3 2 | 1 1 | 4 | | -0.659095 | | 6 7 | 1 1 | 12 | | 0.201792 | | 7 6 | 1 1 | 10 | | -0.201792 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.065457 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.065457 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.114962 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.114962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.194963 Printed all double excitations greater than 0.044603 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 0.2657231936 7.2306959151 2 0.6888408255 18.7443123635 3 1.4130731054 38.4516751889 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.819867894891360 @@ 4 2 -198.396750262960182 @@ 4 3 -197.672517983070861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0769 % Double Excitation Contribution (+/-): 0.0329 % / 99.8902 % ||T1||/||T2|| : 0.0277 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 | | 0.010073 | | 3 2 | 1 1 | 4 | | -0.010073 | | 6 7 | 1 1 | 12 | | -0.015296 | | 6 7 | 2 1 | 13 | | -0.006138 | | 7 6 | 1 1 | 10 | | 0.015296 | | 7 6 | 2 1 | 11 | | 0.006138 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.827224 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.551047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.005545 Printed all double excitations greater than 0.199923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3143 % Double Excitation Contribution (+/-): 0.0648 % / 99.6209 % ||T1||/||T2|| : 0.0562 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 | | -0.031764 | | 3 2 | 1 1 | 4 | | 0.031764 | | 6 7 | 1 1 | 12 | | -0.021723 | | 7 6 | 1 1 | 10 | | 0.021723 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.531864 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.810225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.011213 Printed all double excitations greater than 0.199685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4375 % Double Excitation Contribution (+/-): 0.1549 % / 1.4076 % ||T1||/||T2|| : 7.9372 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 | | 0.638558 | | 3 2 | 1 1 | 4 | | 0.638558 | | 6 7 | 1 1 | 12 | | 0.290337 | | 7 6 | 1 1 | 10 | | 0.290337 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.051576 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.051576 | | 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.028435 | | 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.028435 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.046950 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.046950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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 0.5116942639 13.9239092118 2 0.7602628191 20.6878036702 3 0.8004831345 21.7822541264 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.573896824655236 @@ 5 2 -198.325328269443133 @@ 5 3 -198.285107954012886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1479 % Double Excitation Contribution : 6.8521 % ||T1||/||T2|| : 3.6870 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 | | 0.936979 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.125333 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.103683 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.112045 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.112045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193026 Printed all double excitations greater than 0.052353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0913 % Double Excitation Contribution : 99.9087 % ||T1||/||T2|| : 0.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.016894 | | 3 7 | 1 1 | 35 | | -0.016894 | | 6 2 | 1 1 | 19 | | 0.012156 | | 7 3 | 1 1 | 21 | | -0.012156 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.685740 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.685740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.006044 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1583 % Double Excitation Contribution : 93.8417 % ||T1||/||T2|| : 0.2562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.222983 | | 5 1 | 1 3 | 13 | | -0.105573 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.651472 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.651472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.049632 Printed all double excitations greater than 0.193744 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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 0.1073965397 2.9224085047 2 0.2845667760 7.7434558753 3 0.9650200402 26.2595310843 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.978194548808062 @@ 5 2 -198.801024312503756 @@ 5 3 -198.120571048306260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6058 % Double Excitation Contribution (+/-): 0.0867 % / 0.3075 % ||T1||/||T2|| : 15.8967 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 | | 0.993604 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014173 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.013435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199605 Printed all double excitations greater than 0.012556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2416 % Double Excitation Contribution (+/-): 0.0322 % / 99.7262 % ||T1||/||T2|| : 0.0492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.015187 | | 3 7 | 1 1 | 35 | | -0.015187 | | 5 1 | 1 2 | 7 | | -0.014447 | | 5 1 | 1 3 | 13 | | -0.037057 | | 6 2 | 1 1 | 19 | | 0.011515 | | 7 3 | 1 1 | 21 | | 0.011515 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.702827 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.702827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.009831 Printed all double excitations greater than 0.199758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4698 % Double Excitation Contribution (+/-): 0.1030 % / 3.4272 % ||T1||/||T2|| : 5.2275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.974149 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.161010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037578 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.1380163846 3.7556168688 2 0.6337049492 17.2439888492 3 1.1305507943 30.7638520330 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.947574703905047 @@ 6 2 -198.451886139280163 @@ 6 3 -197.955040294194220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1557 % Double Excitation Contribution : 19.8443 % ||T1||/||T2|| : 2.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.893070 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.425549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.179059 Printed all double excitations greater than 0.089094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9977 % Double Excitation Contribution : 80.0023 % ||T1||/||T2|| : 0.5000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.104630 | | 5 2 | 1 1 | 7 | | -0.431262 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.864777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.089438 Printed all double excitations greater than 0.178888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7825 % Double Excitation Contribution : 99.2175 % ||T1||/||T2|| : 0.0888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.030988 | | 1 6 | 2 1 | 19 | | 0.063385 | | 1 6 | 3 1 | 20 | | -0.019091 | | 5 2 | 1 1 | 7 | | -0.035099 | | 5 2 | 3 1 | 9 | | -0.029249 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.690266 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.706233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.017692 Printed all double excitations greater than 0.199216 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.1237627369 3.3677553859 2 0.5495730749 14.9546440925 3 1.1497730275 31.2869156045 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.961828351564492 @@ 6 2 -198.536018013611368 @@ 6 3 -197.935818061050327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9459 % Double Excitation Contribution (+/-): 0.0986 % / 3.9555 % ||T1||/||T2|| : 4.8648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.976020 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.186902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3732 % Double Excitation Contribution (+/-): 1.0311 % / 59.5957 % ||T1||/||T2|| : 0.8059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.189759 | | 5 2 | 1 1 | 7 | | -0.591885 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.747744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.125496 Printed all double excitations greater than 0.155726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9581 % Double Excitation Contribution (+/-): 0.4599 % / 96.5820 % ||T1||/||T2|| : 0.1746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.068080 | | 1 6 | 2 1 | 19 | | 0.130429 | | 1 6 | 3 1 | 20 | | -0.036210 | | 5 2 | 1 1 | 7 | | -0.035083 | | 5 2 | 3 1 | 9 | | -0.058724 | | 5 2 | 5 1 | 11 | | 0.035759 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.665403 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.711072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.034398 Printed all double excitations greater than 0.197020 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.1380163846 3.7556168688 2 0.6337049492 17.2439888492 3 1.1305507943 30.7638520330 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.947574703905047 @@ 7 2 -198.451886139280163 @@ 7 3 -197.955040294194220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1557 % Double Excitation Contribution : 19.8443 % ||T1||/||T2|| : 2.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.893070 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.425549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.179059 Printed all double excitations greater than 0.089094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9977 % Double Excitation Contribution : 80.0023 % ||T1||/||T2|| : 0.5000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.104630 | | 5 3 | 1 1 | 8 | | -0.431262 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.864777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.089438 Printed all double excitations greater than 0.178888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7825 % Double Excitation Contribution : 99.2175 % ||T1||/||T2|| : 0.0888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.030988 | | 1 7 | 2 1 | 20 | | 0.063385 | | 1 7 | 3 1 | 21 | | -0.019091 | | 5 3 | 1 1 | 8 | | -0.035099 | | 5 3 | 3 1 | 10 | | -0.029249 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.690266 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.706233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.017692 Printed all double excitations greater than 0.199216 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.1237627369 3.3677553859 2 0.5495730749 14.9546440925 3 1.1497730275 31.2869156045 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.961828351564492 @@ 7 2 -198.536018013611368 @@ 7 3 -197.935818061050327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9459 % Double Excitation Contribution (+/-): 0.0986 % / 3.9555 % ||T1||/||T2|| : 4.8648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.976020 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.186902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3732 % Double Excitation Contribution (+/-): 1.0311 % / 59.5957 % ||T1||/||T2|| : 0.8059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.189759 | | 5 3 | 1 1 | 8 | | -0.591885 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.747744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.125496 Printed all double excitations greater than 0.155726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9581 % Double Excitation Contribution (+/-): 0.4599 % / 96.5820 % ||T1||/||T2|| : 0.1746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.068080 | | 1 7 | 2 1 | 20 | | 0.130429 | | 1 7 | 3 1 | 21 | | -0.036210 | | 5 3 | 1 1 | 8 | | -0.035083 | | 5 3 | 3 1 | 10 | | -0.058724 | | 5 3 | 5 1 | 12 | | 0.035759 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.665403 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.711072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.034398 Printed all double excitations greater than 0.197020 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 0.2814325215 7.6581684705 2 0.7602628191 20.6878036705 3 1.4022324550 38.1566860853 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.804158567053548 @@ 8 2 -198.325328269429463 @@ 8 3 -197.683358633488979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0210 % Double Excitation Contribution : 99.9790 % ||T1||/||T2|| : 0.0145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.007742 | | 3 6 | 1 1 | 10 | | 0.007742 | | 6 3 | 1 1 | 6 | | 0.005769 | | 7 2 | 1 1 | 4 | | -0.005769 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703760 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.002899 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0913 % Double Excitation Contribution : 99.9087 % ||T1||/||T2|| : 0.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.016894 | | 3 6 | 1 1 | 10 | | -0.016894 | | 6 3 | 1 1 | 6 | | -0.012156 | | 7 2 | 1 1 | 4 | | -0.012156 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.685740 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.685740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.006044 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7663 % Double Excitation Contribution : 4.2337 % ||T1||/||T2|| : 4.7561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.680715 | | 3 6 | 1 1 | 10 | | 0.680716 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.101335 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.101335 | | 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | 0.042836 | | 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | -0.042836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041152 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 0.2832623040 7.7079593870 2 0.6715377232 18.2734709979 3 1.3580291369 36.9538526117 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.802328784486321 @@ 8 2 -198.414053365293967 @@ 8 3 -197.727561951638393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0830 % Double Excitation Contribution (+/-): 0.0321 % / 99.8849 % ||T1||/||T2|| : 0.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.015324 | | 3 6 | 1 1 | 10 | | 0.015324 | | 6 3 | 1 1 | 6 | | -0.011460 | | 7 2 | 1 1 | 4 | | -0.011460 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703434 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.005761 Printed all double excitations greater than 0.199917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3160 % Double Excitation Contribution (+/-): 0.0658 % / 99.6182 % ||T1||/||T2|| : 0.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.031122 | | 3 6 | 1 1 | 10 | | -0.031122 | | 6 3 | 1 1 | 6 | | 0.022805 | | 7 2 | 1 1 | 4 | | -0.022805 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.684725 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.684725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.011244 Printed all double excitations greater than 0.199684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6795 % Double Excitation Contribution (+/-): 0.2506 % / 1.0698 % ||T1||/||T2|| : 8.6447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.676870 | | 3 6 | 1 1 | 10 | | 0.676870 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.046174 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.046174 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.026827 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.031719 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.026827 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.031719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.198675 Printed all double excitations greater than 0.022982 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.0855910885100286 Iter. 1: Coupled cluster CC3 energy : -199.0994768373650174 Iter. 2: Coupled cluster CC3 energy : -199.0983944869294362 Iter. 3: Coupled cluster CC3 energy : -199.1006764939695586 Iter. 4: Coupled cluster CC3 energy : -199.1008524781116762 Iter. 5: Coupled cluster CC3 energy : -199.1007996217599043 Iter. 6: Coupled cluster CC3 energy : -199.1008437935040547 Iter. 7: Coupled cluster CC3 energy : -199.1008270820913140 Iter. 8: Coupled cluster CC3 energy : -199.1008344564654067 Iter. 9: Coupled cluster CC3 energy : -199.1008327590512295 Iter. 10: Coupled cluster CC3 energy : -199.1008326537629500 Iter. 11: Coupled cluster CC3 energy : -199.1008323109561218 Iter. 12: Coupled cluster CC3 energy : -199.1008324686413005 Iter. 13: Coupled cluster CC3 energy : -199.1008324271924721 Iter. 14: Coupled cluster CC3 energy : -199.1008324162562815 Iter. 15: Coupled cluster CC3 energy : -199.1008324274379220 Iter. 16: Coupled cluster CC3 energy : -199.1008324486232368 Iter. 17: Coupled cluster CC3 energy : -199.1008324507735381 CC3 energy converged to within 0.10D-07 is -199.100832450774 Final 2-norm of the CC vector function: 1.76241890D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6433114619 Total RSTAR energy: -199.0855910885 Total CC3 energy: -199.1008324508 +--------------------------------------------+ ! 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: 2617 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= 0.682655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1654775845 4.5028741295 2 0.1708110724 4.6480057172 3 0.5800845773 15.7849043062 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.935354866289686 @@ 1 2 -198.930021378416797 @@ 1 3 -198.520747873508697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0301 % Double Excitation Contribution : 99.9699 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.006623 | | 3 3 | 1 1 | 18 | | 0.006623 | | 6 6 | 1 1 | 32 | | 0.009153 | | 6 6 | 2 1 | 33 | | 0.004203 | | 7 7 | 1 1 | 34 | | -0.009153 | | 7 7 | 2 1 | 35 | | -0.004203 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.583456 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.583456 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.387544 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.387544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.003472 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0659 % Double Excitation Contribution : 99.9341 % ||T1||/||T2|| : 0.0257 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 | | 0.006963 | | 3 3 | 1 1 | 18 | | 0.006963 | | 5 5 | 1 2 | 26 | | 0.018334 | | 6 6 | 1 1 | 32 | | -0.009258 | | 7 7 | 1 1 | 34 | | -0.009258 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.569826 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.569826 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.406542 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.406542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.005133 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2726 % Double Excitation Contribution : 90.7274 % ||T1||/||T2|| : 0.3197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.115327 | | 5 5 | 1 2 | 26 | | -0.277465 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.224606 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.224606 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.717724 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.347018 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.347018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.060902 Printed all double excitations greater than 0.190502 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= 0.580085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167700 4.563340 2 0.172953 4.706287 3 0.583400 15.875113 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= 0.583400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167629 4.561410 2 0.172885 4.704440 3 0.583300 15.872392 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= 0.583300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167631 4.561467 2 0.172887 4.704495 3 0.583302 15.872464 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.517530123454350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0304 % Double Excitation Contribution : 99.9696 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.006657 | | 3 3 | 1 1 | 18 | | 0.006657 | | 6 6 | 1 1 | 32 | | 0.009187 | | 6 6 | 2 1 | 33 | | 0.004197 | | 7 7 | 1 1 | 34 | | -0.009187 | | 7 7 | 2 1 | 35 | | -0.004197 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.582788 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.582788 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.388537 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.388537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.003484 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0661 % Double Excitation Contribution : 99.9339 % ||T1||/||T2|| : 0.0257 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 | | 0.006997 | | 3 3 | 1 1 | 18 | | 0.006997 | | 5 5 | 1 2 | 26 | | 0.018331 | | 6 6 | 1 1 | 32 | | -0.009288 | | 7 7 | 1 1 | 34 | | -0.009288 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.569427 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.569427 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.407103 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.407103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.005141 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4918 % Double Excitation Contribution : 90.5082 % ||T1||/||T2|| : 0.3238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.117103 | | 5 5 | 1 2 | 26 | | -0.280606 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.219903 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.219903 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.725846 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.339944 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.339944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.061617 Printed all double excitations greater than 0.190272 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= 0.172887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175645 4.779532 2 0.180644 4.915566 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= 0.180644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175504 4.775713 2 0.180508 4.911864 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= 0.180508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175507 4.775780 2 0.180510 4.911929 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.920322389948893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution : 99.9689 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.006781 | | 3 3 | 1 1 | 18 | | 0.006781 | | 6 6 | 1 1 | 32 | | 0.009301 | | 6 6 | 2 1 | 33 | | 0.004180 | | 7 7 | 1 1 | 34 | | -0.009301 | | 7 7 | 2 1 | 35 | | -0.004180 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.580592 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.580592 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.391776 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.391776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.003527 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0669 % Double Excitation Contribution : 99.9331 % ||T1||/||T2|| : 0.0259 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 | | 0.007113 | | 3 3 | 1 1 | 18 | | 0.007113 | | 5 5 | 1 2 | 26 | | 0.018364 | | 6 6 | 1 1 | 32 | | -0.009387 | | 7 7 | 1 1 | 34 | | -0.009387 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.568108 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.568108 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.408944 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.408944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.005172 Printed all double excitations greater than 0.199933 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175596 4.778220 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.925236101272873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution : 99.9689 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.006781 | | 3 3 | 1 1 | 18 | | 0.006781 | | 6 6 | 1 1 | 32 | | 0.009301 | | 6 6 | 2 1 | 33 | | 0.004180 | | 7 7 | 1 1 | 34 | | -0.009301 | | 7 7 | 2 1 | 35 | | -0.004180 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.580592 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.580592 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.391776 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.391776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.003527 Printed all double excitations greater than 0.199969 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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= 1.413073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8458277351 23.0161434762 2 1.3017210562 35.4216317947 3 1.3326707129 36.2638147949 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.255004715639956 @@ 1 2 -197.799111394566239 @@ 1 3 -197.768161737844196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9533 % Double Excitation Contribution (+/-): 0.1155 % / 2.9313 % ||T1||/||T2|| : 5.6411 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 | | 0.978152 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.141643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196930 Printed all double excitations greater than 0.034910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3246 % Double Excitation Contribution (+/-): 1.1753 % / 57.5001 % ||T1||/||T2|| : 0.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.153813 | | 2 2 | 1 1 | 16 | | 0.288727 | | 3 3 | 1 1 | 18 | | 0.288727 | | 5 5 | 1 2 | 26 | | 0.366257 | | 6 6 | 1 1 | 32 | | 0.180168 | | 7 7 | 1 1 | 34 | | 0.180168 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.727476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.128568 Printed all double excitations greater than 0.153200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0804 % Double Excitation Contribution (+/-): 0.3492 % / 5.5704 % ||T1||/||T2|| : 3.9866 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 | | 0.579511 | | 3 3 | 1 1 | 18 | | 0.579511 | | 6 6 | 1 1 | 32 | | 0.330200 | | 7 7 | 1 1 | 34 | | 0.330200 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.049815 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.049815 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.203602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193990 Printed all double excitations greater than 0.048660 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= 1.332671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846073 23.022819 2 1.303758 35.477070 3 1.333116 36.275939 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= 1.333116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846072 23.022799 2 1.303748 35.476794 3 1.333115 36.275897 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.767717707768583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9698 % Double Excitation Contribution (+/-): 0.1155 % / 2.9148 % ||T1||/||T2|| : 5.6569 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 | | 0.978230 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.141139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196946 Printed all double excitations greater than 0.034815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.0303 % Double Excitation Contribution (+/-): 1.1373 % / 55.8324 % ||T1||/||T2|| : 0.8691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.152823 | | 2 2 | 1 1 | 16 | | 0.303110 | | 3 3 | 1 1 | 18 | | 0.303110 | | 5 5 | 1 2 | 26 | | 0.358855 | | 6 6 | 1 1 | 32 | | 0.188287 | | 7 7 | 1 1 | 34 | | 0.188287 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.715782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.131195 Printed all double excitations greater than 0.150957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5110 % Double Excitation Contribution (+/-): 0.3616 % / 6.1274 % ||T1||/||T2|| : 3.7961 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 | | 0.576912 | | 3 3 | 1 1 | 18 | | 0.576912 | | 6 6 | 1 1 | 32 | | 0.328458 | | 7 7 | 1 1 | 34 | | 0.328458 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.217831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193402 Printed all double excitations greater than 0.050947 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= 1.303748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846159 23.025149 2 1.304460 35.496156 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= 1.304460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846158 23.025121 2 1.304446 35.495789 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.796386176073895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9754 % Double Excitation Contribution (+/-): 0.1154 % / 2.9091 % ||T1||/||T2|| : 5.6624 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 | | 0.978258 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.140960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196952 Printed all double excitations greater than 0.034783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.6980 % Double Excitation Contribution (+/-): 1.1225 % / 55.1794 % ||T1||/||T2|| : 0.8810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.152398 | | 2 2 | 1 1 | 16 | | 0.308560 | | 3 3 | 1 1 | 18 | | 0.308560 | | 5 5 | 1 2 | 26 | | 0.355957 | | 6 6 | 1 1 | 32 | | 0.191364 | | 7 7 | 1 1 | 34 | | 0.191364 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.711157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.132209 Printed all double excitations greater than 0.150069 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.846158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847393 23.058733 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.847393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.847392 23.058710 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.253440419013600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0548 % Double Excitation Contribution (+/-): 0.1154 % / 2.8298 % ||T1||/||T2|| : 5.7405 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 | | 0.978636 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.138514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.034323 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.145670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0792004882 2.1551549134 2 0.5702579911 15.5175092950 3 1.0258917271 27.9159339453 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.021631962597411 @@ 2 2 -198.530574459658197 @@ 2 3 -198.074940723624280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4008 % Double Excitation Contribution : 18.5992 % ||T1||/||T2|| : 2.0920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.899776 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.410374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.180445 Printed all double excitations greater than 0.086254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5785 % Double Excitation Contribution : 84.4215 % ||T1||/||T2|| : 0.4296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.090122 | | 5 6 | 1 1 | 17 | | -0.382168 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.892793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.078939 Printed all double excitations greater than 0.183762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5743 % Double Excitation Contribution : 99.4257 % ||T1||/||T2|| : 0.0760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.020817 | | 1 2 | 2 1 | 8 | | 0.046453 | | 5 6 | 1 1 | 17 | | -0.039793 | | 5 6 | 3 1 | 19 | | -0.031201 | | 5 6 | 5 1 | 21 | | 0.017308 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.790015 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.587715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.015156 Printed all double excitations greater than 0.199425 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= 1.025892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079722 2.169356 2 0.574180 15.624233 3 1.028799 27.995035 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= 1.028799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079710 2.169026 2 0.574089 15.621752 3 1.028730 27.993168 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.072102419978364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6000 % Double Excitation Contribution : 18.4000 % ||T1||/||T2|| : 2.1059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.900880 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.407991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.180665 Printed all double excitations greater than 0.085790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5121 % Double Excitation Contribution : 84.4879 % ||T1||/||T2|| : 0.4285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.090514 | | 5 6 | 1 1 | 17 | | -0.381139 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.892817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.078771 Printed all double excitations greater than 0.183835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5798 % Double Excitation Contribution : 99.4202 % ||T1||/||T2|| : 0.0764 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 | | 0.020875 | | 1 2 | 2 1 | 8 | | 0.046738 | | 5 6 | 1 1 | 17 | | -0.040045 | | 5 6 | 3 1 | 19 | | -0.031284 | | 5 6 | 5 1 | 21 | | 0.017350 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.789392 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.588371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.015229 Printed all double excitations greater than 0.199419 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= 0.574089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081491 2.217485 2 0.586650 15.963547 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= 0.586650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081445 2.216219 2 0.586347 15.955310 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= 0.586347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081446 2.216248 2 0.586354 15.955516 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.514478008099388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2266 % Double Excitation Contribution : 17.7734 % ||T1||/||T2|| : 2.1509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.904342 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.400397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.181358 Printed all double excitations greater than 0.084317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2753 % Double Excitation Contribution : 84.7247 % ||T1||/||T2|| : 0.4246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.091778 | | 5 6 | 1 1 | 17 | | -0.377501 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.893093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.078167 Printed all double excitations greater than 0.184092 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083115 2.261671 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083110 2.261538 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.017722471619237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7698 % Double Excitation Contribution : 17.2302 % ||T1||/||T2|| : 2.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.907332 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.393696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.181956 Printed all double excitations greater than 0.083019 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.106990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0522263137 1.4211502877 2 0.4919283585 13.3860515656 3 0.9832385744 26.7552826187 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.048606137082515 @@ 2 2 -198.608904092321950 @@ 2 3 -198.117593876350497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2246 % Double Excitation Contribution (+/-): 0.1121 % / 3.6633 % ||T1||/||T2|| : 5.0485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.977074 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.176607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.196188 Printed all double excitations greater than 0.038861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6722 % Double Excitation Contribution (+/-): 1.2408 % / 68.0870 % ||T1||/||T2|| : 0.6651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.161385 | | 5 6 | 1 1 | 17 | | 0.525898 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.806904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.110765 Printed all double excitations greater than 0.166527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5978 % Double Excitation Contribution (+/-): 0.3959 % / 98.0063 % ||T1||/||T2|| : 0.1274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.032605 | | 1 2 | 2 1 | 8 | | -0.065509 | | 5 6 | 1 1 | 17 | | 0.062881 | | 5 6 | 3 1 | 19 | | 0.065951 | | 5 6 | 5 1 | 21 | | -0.038450 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.882918 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.425072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.025281 Printed all double excitations greater than 0.198396 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= 0.983239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052600 1.431329 2 0.496153 13.501011 3 0.986551 26.845410 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= 0.986551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052592 1.431103 2 0.496043 13.498020 3 0.986466 26.843098 Converged root to diff. 0.000085 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.114366722713697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2709 % Double Excitation Contribution (+/-): 0.1122 % / 3.6169 % ||T1||/||T2|| : 5.0810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.977310 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.175343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6230 % Double Excitation Contribution (+/-): 1.2469 % / 68.1300 % ||T1||/||T2|| : 0.6644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.162344 | | 5 6 | 1 1 | 17 | | 0.524992 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.806844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.110676 Printed all double excitations greater than 0.166586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6144 % Double Excitation Contribution (+/-): 0.3972 % / 97.9884 % ||T1||/||T2|| : 0.1281 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 | | -0.032645 | | 1 2 | 2 1 | 8 | | -0.066330 | | 5 6 | 1 1 | 17 | | 0.063274 | | 5 6 | 3 1 | 19 | | 0.066083 | | 5 6 | 5 1 | 21 | | -0.038507 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.881126 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.428389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.025412 Printed all double excitations greater than 0.198379 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= 0.496043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053932 1.467574 2 0.510054 13.879280 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= 0.510054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053900 1.466687 2 0.509704 13.869751 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= 0.509704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053900 1.466701 2 0.509712 13.869980 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.591120043238192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4202 % Double Excitation Contribution (+/-): 0.1125 % / 3.4674 % ||T1||/||T2|| : 5.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.978067 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.171212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3846 % Double Excitation Contribution (+/-): 1.2663 % / 68.3491 % ||T1||/||T2|| : 0.6607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.165555 | | 5 6 | 1 1 | 17 | | 0.521236 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.807155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.110244 Printed all double excitations greater than 0.166872 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054970 1.495822 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.054970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054970 1.495817 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.045862190638246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5274 % Double Excitation Contribution (+/-): 0.1127 % / 3.3599 % ||T1||/||T2|| : 5.2723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.978612 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.168178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.037270 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.145670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0792004882 2.1551549134 2 0.5702579911 15.5175092950 3 1.0258917271 27.9159339453 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.021631962597411 @@ 3 2 -198.530574459658197 @@ 3 3 -198.074940723624280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4008 % Double Excitation Contribution : 18.5992 % ||T1||/||T2|| : 2.0920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.899776 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.410374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.180445 Printed all double excitations greater than 0.086254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5785 % Double Excitation Contribution : 84.4215 % ||T1||/||T2|| : 0.4296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.090122 | | 5 7 | 1 1 | 18 | | -0.382168 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.892793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.078939 Printed all double excitations greater than 0.183762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5743 % Double Excitation Contribution : 99.4257 % ||T1||/||T2|| : 0.0760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.020817 | | 1 3 | 2 1 | 9 | | 0.046453 | | 5 7 | 1 1 | 18 | | -0.039793 | | 5 7 | 3 1 | 20 | | -0.031201 | | 5 7 | 5 1 | 22 | | 0.017308 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.790015 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.587715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.015156 Printed all double excitations greater than 0.199425 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= 1.025892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079722 2.169356 2 0.574180 15.624233 3 1.028799 27.995035 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= 1.028799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079710 2.169026 2 0.574089 15.621752 3 1.028730 27.993168 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.072102419978364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6000 % Double Excitation Contribution : 18.4000 % ||T1||/||T2|| : 2.1059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.900880 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.407991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.180665 Printed all double excitations greater than 0.085790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5121 % Double Excitation Contribution : 84.4879 % ||T1||/||T2|| : 0.4285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.090514 | | 5 7 | 1 1 | 18 | | -0.381139 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.892817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.078771 Printed all double excitations greater than 0.183835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5798 % Double Excitation Contribution : 99.4202 % ||T1||/||T2|| : 0.0764 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 | | 0.020875 | | 1 3 | 2 1 | 9 | | 0.046738 | | 5 7 | 1 1 | 18 | | -0.040045 | | 5 7 | 3 1 | 20 | | -0.031284 | | 5 7 | 5 1 | 22 | | 0.017350 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.789392 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.588371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.015229 Printed all double excitations greater than 0.199419 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= 0.574089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081491 2.217485 2 0.586650 15.963547 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= 0.586650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081445 2.216219 2 0.586347 15.955310 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= 0.586347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081446 2.216248 2 0.586354 15.955516 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.514478008099388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2266 % Double Excitation Contribution : 17.7734 % ||T1||/||T2|| : 2.1509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.904342 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.400397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.181358 Printed all double excitations greater than 0.084317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2753 % Double Excitation Contribution : 84.7247 % ||T1||/||T2|| : 0.4246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.091778 | | 5 7 | 1 1 | 18 | | -0.377501 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.893093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.078167 Printed all double excitations greater than 0.184092 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083115 2.261671 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083110 2.261538 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.017722471619237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7698 % Double Excitation Contribution : 17.2302 % ||T1||/||T2|| : 2.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.907332 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.393696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.181956 Printed all double excitations greater than 0.083019 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.106990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0522263137 1.4211502877 2 0.4919283585 13.3860515656 3 0.9832385744 26.7552826187 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.048606137082515 @@ 3 2 -198.608904092321950 @@ 3 3 -198.117593876350497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2246 % Double Excitation Contribution (+/-): 0.1121 % / 3.6633 % ||T1||/||T2|| : 5.0485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.977074 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.176607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.196188 Printed all double excitations greater than 0.038861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6722 % Double Excitation Contribution (+/-): 1.2408 % / 68.0870 % ||T1||/||T2|| : 0.6651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.161385 | | 5 7 | 1 1 | 18 | | 0.525898 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.806904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.110765 Printed all double excitations greater than 0.166527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5978 % Double Excitation Contribution (+/-): 0.3959 % / 98.0063 % ||T1||/||T2|| : 0.1274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.032605 | | 1 3 | 2 1 | 9 | | -0.065509 | | 5 7 | 1 1 | 18 | | 0.062881 | | 5 7 | 3 1 | 20 | | 0.065951 | | 5 7 | 5 1 | 22 | | -0.038450 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.882918 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.425072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.025281 Printed all double excitations greater than 0.198396 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= 0.983239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052600 1.431329 2 0.496153 13.501011 3 0.986551 26.845410 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= 0.986551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052592 1.431103 2 0.496043 13.498020 3 0.986466 26.843098 Converged root to diff. 0.000085 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.114366722713697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2709 % Double Excitation Contribution (+/-): 0.1122 % / 3.6169 % ||T1||/||T2|| : 5.0810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.977310 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.175343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6230 % Double Excitation Contribution (+/-): 1.2469 % / 68.1300 % ||T1||/||T2|| : 0.6644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.162344 | | 5 7 | 1 1 | 18 | | 0.524992 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.806844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.110676 Printed all double excitations greater than 0.166586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6144 % Double Excitation Contribution (+/-): 0.3972 % / 97.9884 % ||T1||/||T2|| : 0.1281 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 | | -0.032645 | | 1 3 | 2 1 | 9 | | -0.066330 | | 5 7 | 1 1 | 18 | | 0.063274 | | 5 7 | 3 1 | 20 | | 0.066083 | | 5 7 | 5 1 | 22 | | -0.038507 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.881126 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.428389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.025412 Printed all double excitations greater than 0.198379 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= 0.496043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053932 1.467574 2 0.510054 13.879280 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= 0.510054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053900 1.466687 2 0.509704 13.869751 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= 0.509704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053900 1.466701 2 0.509712 13.869980 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.591120043238192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4202 % Double Excitation Contribution (+/-): 0.1125 % / 3.4674 % ||T1||/||T2|| : 5.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.978067 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.171212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3846 % Double Excitation Contribution (+/-): 1.2663 % / 68.3491 % ||T1||/||T2|| : 0.6607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.165555 | | 5 7 | 1 1 | 18 | | 0.521236 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.807155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.110244 Printed all double excitations greater than 0.166872 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054970 1.495822 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.054970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054970 1.495817 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.045862190638246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5274 % Double Excitation Contribution (+/-): 0.1127 % / 3.3599 % ||T1||/||T2|| : 5.2723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.978612 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.168178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.037270 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.465849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1443568030 3.9281484285 2 0.5200954581 14.1525173370 3 1.4580063487 39.6743709347 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.956475647821406 @@ 4 2 -198.580736992644972 @@ 4 3 -197.642826102085849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0141 % Double Excitation Contribution : 99.9859 % ||T1||/||T2|| : 0.0119 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 | | -0.004444 | | 3 2 | 1 1 | 4 | | -0.004444 | | 6 7 | 1 1 | 12 | | 0.006264 | | 6 7 | 2 1 | 13 | | 0.003031 | | 7 6 | 1 1 | 10 | | 0.006264 | | 7 6 | 2 1 | 11 | | 0.003031 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.840397 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.532361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.002378 Printed all double excitations greater than 0.199986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0264 % Double Excitation Contribution : 99.9736 % ||T1||/||T2|| : 0.0162 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 | | 0.009017 | | 2 3 | 2 1 | 7 | | 0.003635 | | 3 2 | 1 1 | 4 | | 0.009017 | | 3 2 | 2 1 | 5 | | 0.003635 | | 6 7 | 1 1 | 12 | | 0.005647 | | 7 6 | 1 1 | 10 | | 0.005647 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.527445 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.835343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.003248 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1107 % Double Excitation Contribution : 8.8893 % ||T1||/||T2|| : 3.2015 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 | | 0.648713 | | 3 2 | 1 1 | 4 | | -0.648713 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.094931 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.094931 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.161395 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.161395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190904 Printed all double excitations greater than 0.059630 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= 1.458006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144616 3.935207 2 0.520889 14.174100 3 1.458029 39.674984 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.642803575149372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0142 % Double Excitation Contribution : 99.9858 % ||T1||/||T2|| : 0.0119 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 | | -0.004446 | | 3 2 | 1 1 | 4 | | -0.004446 | | 6 7 | 1 1 | 12 | | 0.006268 | | 6 7 | 2 1 | 13 | | 0.003030 | | 7 6 | 1 1 | 10 | | 0.006268 | | 7 6 | 2 1 | 11 | | 0.003030 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.840217 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.532642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.002380 Printed all double excitations greater than 0.199986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0265 % Double Excitation Contribution : 99.9735 % ||T1||/||T2|| : 0.0163 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 | | 0.009040 | | 2 3 | 2 1 | 7 | | 0.003635 | | 3 2 | 1 1 | 4 | | 0.009040 | | 3 2 | 2 1 | 5 | | 0.003635 | | 6 7 | 1 1 | 12 | | 0.005666 | | 7 6 | 1 1 | 10 | | 0.005666 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.527693 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.835132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.003256 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1256 % Double Excitation Contribution : 8.8744 % ||T1||/||T2|| : 3.2044 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 | | 0.648748 | | 3 2 | 1 1 | 4 | | -0.648748 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.094889 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.094889 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.161212 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.161212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.190919 Printed all double excitations greater than 0.059580 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= 0.520889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168937 4.597022 2 0.587978 15.999706 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= 0.587978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167532 4.558766 2 0.584467 15.904161 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= 0.584467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167606 4.560796 2 0.584654 15.909257 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= 0.584654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167602 4.560688 2 0.584644 15.908984 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.516188035148787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0153 % Double Excitation Contribution : 99.9847 % ||T1||/||T2|| : 0.0124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.004730 | | 3 2 | 1 1 | 4 | | -0.004730 | | 6 7 | 1 1 | 12 | | 0.006524 | | 6 7 | 2 1 | 13 | | 0.002981 | | 7 6 | 1 1 | 10 | | 0.006524 | | 7 6 | 2 1 | 11 | | 0.002981 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.827703 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.551764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.002475 Printed all double excitations greater than 0.199985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0379 % Double Excitation Contribution : 99.9621 % ||T1||/||T2|| : 0.0195 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 | | 0.010863 | | 3 2 | 1 1 | 4 | | 0.010863 | | 6 7 | 1 1 | 12 | | 0.007189 | | 7 6 | 1 1 | 10 | | 0.007189 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.543869 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.819948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.003893 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= 0.167602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175739 4.782103 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175592 4.778112 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175595 4.778184 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.925237403435062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0157 % Double Excitation Contribution : 99.9843 % ||T1||/||T2|| : 0.0125 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 | | -0.004814 | | 3 2 | 1 1 | 4 | | -0.004814 | | 6 7 | 1 1 | 12 | | 0.006606 | | 6 7 | 2 1 | 13 | | 0.002968 | | 7 6 | 1 1 | 10 | | 0.006606 | | 7 6 | 2 1 | 11 | | 0.002968 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.824506 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.556496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.002505 Printed all double excitations greater than 0.199984 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.413073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1358686351 3.6971736326 2 0.4351927891 11.8421981894 3 1.4038763396 38.2014184611 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.964963815642903 @@ 4 2 -198.665639661680245 @@ 4 3 -197.696956111138064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0550 % Double Excitation Contribution (+/-): 0.0366 % / 99.9083 % ||T1||/||T2|| : 0.0235 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 | | 0.007711 | | 3 2 | 1 1 | 4 | | -0.007711 | | 6 7 | 1 1 | 12 | | -0.012945 | | 6 7 | 2 1 | 13 | | -0.006387 | | 7 6 | 1 1 | 10 | | 0.012945 | | 7 6 | 2 1 | 11 | | 0.006387 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.879852 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.462894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.004692 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0922 % Double Excitation Contribution (+/-): 0.0611 % / 99.8467 % ||T1||/||T2|| : 0.0304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.017551 | | 2 3 | 2 1 | 7 | | -0.007310 | | 3 2 | 1 1 | 4 | | 0.017551 | | 3 2 | 2 1 | 5 | | 0.007310 | | 6 7 | 1 1 | 12 | | -0.009119 | | 7 6 | 1 1 | 10 | | 0.009119 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.457448 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.875546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.006073 Printed all double excitations greater than 0.199908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0301 % Double Excitation Contribution (+/-): 0.2425 % / 2.7274 % ||T1||/||T2|| : 5.7158 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 | | 0.634107 | | 3 2 | 1 1 | 4 | | 0.634107 | | 6 7 | 1 1 | 12 | | 0.287963 | | 7 6 | 1 1 | 10 | | 0.287963 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.080818 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.080818 | | 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.040188 | | 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.040188 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.062005 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.062005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197008 Printed all double excitations greater than 0.034467 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= 1.403876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136203 3.706267 2 0.436097 11.866790 3 1.403894 38.201901 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.696938388513445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0551 % Double Excitation Contribution (+/-): 0.0366 % / 99.9083 % ||T1||/||T2|| : 0.0235 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 | | 0.007721 | | 3 2 | 1 1 | 4 | | -0.007721 | | 6 7 | 1 1 | 12 | | -0.012955 | | 6 7 | 2 1 | 13 | | -0.006385 | | 7 6 | 1 1 | 10 | | 0.012955 | | 7 6 | 2 1 | 11 | | 0.006385 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.879522 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.463517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.004695 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0927 % Double Excitation Contribution (+/-): 0.0611 % / 99.8462 % ||T1||/||T2|| : 0.0305 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 | | -0.017594 | | 2 3 | 2 1 | 7 | | -0.007312 | | 3 2 | 1 1 | 4 | | 0.017594 | | 3 2 | 2 1 | 5 | | 0.007312 | | 6 7 | 1 1 | 12 | | -0.009162 | | 7 6 | 1 1 | 10 | | 0.009162 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.458034 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.875179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.006088 Printed all double excitations greater than 0.199907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0318 % Double Excitation Contribution (+/-): 0.2422 % / 2.7260 % ||T1||/||T2|| : 5.7175 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 | | 0.634136 | | 3 2 | 1 1 | 4 | | 0.634136 | | 6 7 | 1 1 | 12 | | 0.287915 | | 7 6 | 1 1 | 10 | | 0.287915 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.080807 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.080807 | | 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.040185 | | 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.040185 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.061974 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.061974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197009 Printed all double excitations greater than 0.034457 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= 0.436097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162818 4.430506 2 0.503611 13.703962 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= 0.503611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161359 4.390795 2 0.500165 13.610192 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= 0.500165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161434 4.392849 2 0.500344 13.615062 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= 0.500344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161430 4.392743 2 0.500335 13.614808 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.600497459642156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0599 % Double Excitation Contribution (+/-): 0.0354 % / 99.9047 % ||T1||/||T2|| : 0.0245 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 | | 0.008344 | | 3 2 | 1 1 | 4 | | -0.008344 | | 6 7 | 1 1 | 12 | | -0.013497 | | 6 7 | 2 1 | 13 | | -0.006231 | | 7 6 | 1 1 | 10 | | 0.013497 | | 7 6 | 2 1 | 11 | | 0.006231 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.859315 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.499791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.004894 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1331 % Double Excitation Contribution (+/-): 0.0620 % / 99.8049 % ||T1||/||T2|| : 0.0365 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 | | -0.020959 | | 2 3 | 2 1 | 7 | | -0.007423 | | 3 2 | 1 1 | 4 | | 0.020959 | | 3 2 | 2 1 | 5 | | 0.007423 | | 6 7 | 1 1 | 12 | | -0.012322 | | 7 6 | 1 1 | 10 | | 0.012322 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.491319 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.852144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.007297 Printed all double excitations greater than 0.199867 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168338 4.580708 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168207 4.577156 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168210 4.577224 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.932622575872557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0611 % Double Excitation Contribution (+/-): 0.0351 % / 99.9038 % ||T1||/||T2|| : 0.0247 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 | | 0.008494 | | 3 2 | 1 1 | 4 | | -0.008494 | | 6 7 | 1 1 | 12 | | -0.013633 | | 6 7 | 2 1 | 13 | | -0.006200 | | 7 6 | 1 1 | 10 | | 0.013633 | | 7 6 | 2 1 | 11 | | 0.006200 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.855208 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.506749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.004943 Printed all double excitations greater than 0.199939 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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= 0.800483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4794058637 13.0452971500 2 0.5546620437 15.0931219773 3 0.6281893873 17.0939027736 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.621426587062331 @@ 5 2 -198.546170407092234 @@ 5 3 -198.472643063503313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1632 % Double Excitation Contribution : 11.8368 % ||T1||/||T2|| : 2.7291 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 | | 0.918225 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.114514 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.085010 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.202014 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.202014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.187790 Printed all double excitations greater than 0.068809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0352 % Double Excitation Contribution : 99.9648 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.009820 | | 3 7 | 1 1 | 35 | | -0.009820 | | 6 2 | 1 1 | 19 | | 0.007733 | | 7 3 | 1 1 | 21 | | -0.007733 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695990 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.003753 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8064 % Double Excitation Contribution : 91.1936 % ||T1||/||T2|| : 0.3108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.136022 | | 5 1 | 1 3 | 13 | | -0.260235 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.650276 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.650276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.059351 Printed all double excitations greater than 0.190991 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= 0.628189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482497 13.129400 2 0.564899 15.371673 3 0.636841 17.329332 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= 0.636841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482353 13.125484 2 0.564411 15.358399 3 0.636428 17.318098 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= 0.636428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482359 13.125663 2 0.564434 15.359038 3 0.636448 17.318638 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.464384188656084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6416 % Double Excitation Contribution : 11.3584 % ||T1||/||T2|| : 2.7936 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 | | 0.920332 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.116127 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.086404 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.195138 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.195138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.188299 Printed all double excitations greater than 0.067405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0371 % Double Excitation Contribution : 99.9629 % ||T1||/||T2|| : 0.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.010133 | | 3 7 | 1 1 | 35 | | -0.010133 | | 6 2 | 1 1 | 19 | | 0.007935 | | 7 3 | 1 1 | 21 | | -0.007935 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695546 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.003854 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2353 % Double Excitation Contribution : 91.7647 % ||T1||/||T2|| : 0.2996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.138237 | | 5 1 | 1 3 | 13 | | -0.248118 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.652126 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.652126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.057394 Printed all double excitations greater than 0.191588 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= 0.564434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483538 13.157747 2 0.568414 15.467334 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= 0.568414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483475 13.156019 2 0.568199 15.461470 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= 0.568199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483478 13.156107 2 0.568210 15.461790 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.532622094795130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8215 % Double Excitation Contribution : 11.1785 % ||T1||/||T2|| : 2.8188 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 | | 0.921119 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.116732 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.086919 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.192487 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.192487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.188490 Printed all double excitations greater than 0.066868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0379 % Double Excitation Contribution : 99.9621 % ||T1||/||T2|| : 0.0195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.010257 | | 3 7 | 1 1 | 35 | | -0.010257 | | 6 2 | 1 1 | 19 | | 0.008010 | | 7 3 | 1 1 | 21 | | -0.008010 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695373 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.003893 Printed all double excitations greater than 0.199962 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484792 13.191850 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484773 13.191341 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.616059559199556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0089 % Double Excitation Contribution : 10.9911 % ||T1||/||T2|| : 2.8457 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 | | 0.921915 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.117388 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.087522 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.189657 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.189657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.188689 Printed all double excitations greater than 0.066306 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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= 0.965020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1150380238 3.1303438635 2 0.1768792990 4.8131305635 3 0.9563524601 26.0236742314 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.985794427004691 @@ 5 2 -198.923953151788169 @@ 5 3 -198.144479990691167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5310 % Double Excitation Contribution (+/-): 0.0862 % / 0.3828 % ||T1||/||T2|| : 14.5681 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 | | 0.993336 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014564 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014172 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.019422 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.019422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1431 % Double Excitation Contribution (+/-): 0.0354 % / 98.8215 % ||T1||/||T2|| : 0.1075 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 | | -0.103226 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.699551 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.021383 Printed all double excitations greater than 0.198854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7905 % Double Excitation Contribution (+/-): 0.0984 % / 6.1111 % ||T1||/||T2|| : 3.8864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.960874 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.228236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.193691 Printed all double excitations greater than 0.049838 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= 0.956352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115048 3.130627 2 0.177078 4.818543 3 0.956382 26.024482 Converged root to diff. -0.000030 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.144450303834589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5315 % Double Excitation Contribution (+/-): 0.0862 % / 0.3823 % ||T1||/||T2|| : 14.5755 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 | | 0.993339 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014564 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014172 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.019361 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.019361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1369 % Double Excitation Contribution (+/-): 0.0354 % / 98.8278 % ||T1||/||T2|| : 0.1072 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 | | -0.102924 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.699573 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.021325 Printed all double excitations greater than 0.198860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7928 % Double Excitation Contribution (+/-): 0.0984 % / 6.1088 % ||T1||/||T2|| : 3.8872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.960886 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.228191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.193693 Printed all double excitations greater than 0.049828 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= 0.177078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115884 3.153355 2 0.192403 5.235542 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= 0.192403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115871 3.153013 2 0.192143 5.228479 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= 0.192143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115871 3.153018 2 0.192147 5.228599 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.908684964298516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5595 % Double Excitation Contribution (+/-): 0.0859 % / 0.3546 % ||T1||/||T2|| : 15.0331 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 | | 0.993462 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014521 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014093 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.015589 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.015589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199559 Printed all double excitations greater than 0.013275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7911 % Double Excitation Contribution (+/-): 0.0345 % / 99.1744 % ||T1||/||T2|| : 0.0893 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 | | -0.084311 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.700806 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.700806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.017788 Printed all double excitations greater than 0.199207 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115939 3.154851 Converged root to diff. -0.000067 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.984893818908631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5597 % Double Excitation Contribution (+/-): 0.0859 % / 0.3544 % ||T1||/||T2|| : 15.0379 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 | | 0.993463 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014519 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014088 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.015569 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.015569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199559 Printed all double excitations greater than 0.013270 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.130551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1179625183 3.2099234074 2 0.5269577526 14.3392498674 3 1.0153333887 27.6286269418 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.982869932489706 @@ 6 2 -198.573874698210602 @@ 6 3 -198.085499062047006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.0334 % Double Excitation Contribution : 30.9666 % ||T1||/||T2|| : 1.4931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.828707 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.540256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.166173 Printed all double excitations greater than 0.111295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3611 % Double Excitation Contribution : 72.6389 % ||T1||/||T2|| : 0.6137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.512722 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.827101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.104616 Printed all double excitations greater than 0.170457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5804 % Double Excitation Contribution : 99.4196 % ||T1||/||T2|| : 0.0764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.025237 | | 1 6 | 2 1 | 19 | | 0.052172 | | 1 6 | 3 1 | 20 | | -0.016523 | | 5 2 | 1 1 | 7 | | -0.034636 | | 5 2 | 3 1 | 9 | | -0.025439 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.685464 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.712975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.015237 Printed all double excitations greater than 0.199419 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= 1.015333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118785 3.232297 2 0.530473 14.434903 3 1.018001 27.701207 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= 1.018001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118766 3.231790 2 0.530393 14.432723 3 1.017941 27.699570 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.082891944414996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4232 % Double Excitation Contribution : 30.5768 % ||T1||/||T2|| : 1.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.831053 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.536668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.166641 Printed all double excitations greater than 0.110593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1712 % Double Excitation Contribution : 72.8288 % ||T1||/||T2|| : 0.6108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.510752 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.827945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.104252 Printed all double excitations greater than 0.170680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5862 % Double Excitation Contribution : 99.4138 % ||T1||/||T2|| : 0.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.025367 | | 1 6 | 2 1 | 19 | | 0.052442 | | 1 6 | 3 1 | 20 | | -0.016573 | | 5 2 | 1 1 | 7 | | -0.034915 | | 5 2 | 3 1 | 9 | | -0.025497 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.685708 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.712660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.015313 Printed all double excitations greater than 0.199413 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= 0.530393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121812 3.314664 2 0.542869 14.772225 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= 0.542869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121740 3.312711 2 0.542592 14.764692 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= 0.542592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121741 3.312753 2 0.542599 14.764865 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.558233642761991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7665 % Double Excitation Contribution : 29.2335 % ||T1||/||T2|| : 1.5559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.839085 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.524106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.168246 Printed all double excitations greater than 0.108136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4747 % Double Excitation Contribution : 73.5253 % ||T1||/||T2|| : 0.6001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.503491 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.831143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.102907 Printed all double excitations greater than 0.171494 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123929 3.372272 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123918 3.371989 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.976914126835567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6691 % Double Excitation Contribution : 28.3309 % ||T1||/||T2|| : 1.5905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.844437 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.515496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.169315 Printed all double excitations greater than 0.106454 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.149773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1117326841 3.0404009947 2 0.4314073911 11.7391922698 3 1.0310550759 28.0564358122 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.989099766715981 @@ 6 2 -198.669425059690866 @@ 6 3 -198.069777374865453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4367 % Double Excitation Contribution (+/-): 0.0862 % / 7.4770 % ||T1||/||T2|| : 3.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.958101 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.264332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.192288 Printed all double excitations greater than 0.055003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8077 % Double Excitation Contribution (+/-): 0.8643 % / 48.3281 % ||T1||/||T2|| : 1.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.156470 | | 5 2 | 1 1 | 7 | | -0.691994 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.676386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.142559 Printed all double excitations greater than 0.140274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9973 % Double Excitation Contribution (+/-): 0.4462 % / 97.5565 % ||T1||/||T2|| : 0.1428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.055265 | | 1 6 | 2 1 | 19 | | 0.101881 | | 1 6 | 3 1 | 20 | | -0.030859 | | 5 2 | 1 1 | 7 | | -0.034589 | | 5 2 | 3 1 | 9 | | -0.052381 | | 5 2 | 5 1 | 11 | | 0.032283 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.652292 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.730785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.028265 Printed all double excitations greater than 0.197993 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= 1.031055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112366 3.057641 2 0.435470 11.849732 3 1.033863 28.132854 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= 1.033863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112357 3.057381 2 0.435380 11.847286 3 1.033801 28.131145 Converged root to diff. 0.000063 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.067031852165172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5938 % Double Excitation Contribution (+/-): 0.0863 % / 7.3199 % ||T1||/||T2|| : 3.5358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.958919 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.261378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.192451 Printed all double excitations greater than 0.054429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5321 % Double Excitation Contribution (+/-): 0.8708 % / 48.5971 % ||T1||/||T2|| : 1.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.157601 | | 5 2 | 1 1 | 7 | | -0.689668 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.678064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.142172 Printed all double excitations greater than 0.140667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0188 % Double Excitation Contribution (+/-): 0.4471 % / 97.5341 % ||T1||/||T2|| : 0.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.055513 | | 1 6 | 2 1 | 19 | | 0.102621 | | 1 6 | 3 1 | 20 | | -0.030987 | | 5 2 | 1 1 | 7 | | -0.034949 | | 5 2 | 3 1 | 9 | | -0.052462 | | 5 2 | 5 1 | 11 | | 0.032334 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.653170 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.729804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.028417 Printed all double excitations greater than 0.197971 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= 0.435380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115099 3.131995 2 0.451979 12.298965 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= 0.451979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115033 3.130198 2 0.451588 12.288338 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= 0.451588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115034 3.130227 2 0.451597 12.288582 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.649235370597438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1869 % Double Excitation Contribution (+/-): 0.0870 % / 6.7261 % ||T1||/||T2|| : 3.6983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.961996 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.249896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.193067 Printed all double excitations greater than 0.052204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3460 % Double Excitation Contribution (+/-): 0.8958 % / 49.7582 % ||T1||/||T2|| : 0.9870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.162134 | | 5 2 | 1 1 | 7 | | -0.679651 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.685373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.140493 Printed all double excitations greater than 0.142343 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116322 3.165278 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116322 3.165286 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.984510344970460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4330 % Double Excitation Contribution (+/-): 0.0873 % / 6.4797 % ||T1||/||T2|| : 3.7720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.963269 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.244974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.193321 Printed all double excitations greater than 0.051252 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.130551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1179625183 3.2099234074 2 0.5269577526 14.3392498674 3 1.0153333887 27.6286269418 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.982869932489706 @@ 7 2 -198.573874698210602 @@ 7 3 -198.085499062047006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.0334 % Double Excitation Contribution : 30.9666 % ||T1||/||T2|| : 1.4931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.828707 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.540256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.166173 Printed all double excitations greater than 0.111295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3611 % Double Excitation Contribution : 72.6389 % ||T1||/||T2|| : 0.6137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.512722 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.827101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.104616 Printed all double excitations greater than 0.170457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5804 % Double Excitation Contribution : 99.4196 % ||T1||/||T2|| : 0.0764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.025237 | | 1 7 | 2 1 | 20 | | 0.052172 | | 1 7 | 3 1 | 21 | | -0.016523 | | 5 3 | 1 1 | 8 | | -0.034636 | | 5 3 | 3 1 | 10 | | -0.025439 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.685464 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.712975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.015237 Printed all double excitations greater than 0.199419 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= 1.015333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118785 3.232297 2 0.530473 14.434903 3 1.018001 27.701207 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= 1.018001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118766 3.231790 2 0.530393 14.432723 3 1.017941 27.699570 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.082891944414996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4232 % Double Excitation Contribution : 30.5768 % ||T1||/||T2|| : 1.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.831053 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.536668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.166641 Printed all double excitations greater than 0.110593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1712 % Double Excitation Contribution : 72.8288 % ||T1||/||T2|| : 0.6108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.510752 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.827945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.104252 Printed all double excitations greater than 0.170680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5862 % Double Excitation Contribution : 99.4138 % ||T1||/||T2|| : 0.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.025367 | | 1 7 | 2 1 | 20 | | 0.052442 | | 1 7 | 3 1 | 21 | | -0.016573 | | 5 3 | 1 1 | 8 | | -0.034915 | | 5 3 | 3 1 | 10 | | -0.025497 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.685708 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.712660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.015313 Printed all double excitations greater than 0.199413 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= 0.530393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121812 3.314664 2 0.542869 14.772225 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= 0.542869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121740 3.312711 2 0.542592 14.764692 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= 0.542592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121741 3.312753 2 0.542599 14.764865 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.558233642761962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7665 % Double Excitation Contribution : 29.2335 % ||T1||/||T2|| : 1.5559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.839085 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.524106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.168246 Printed all double excitations greater than 0.108136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4747 % Double Excitation Contribution : 73.5253 % ||T1||/||T2|| : 0.6001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.503491 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.831143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.102907 Printed all double excitations greater than 0.171494 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123929 3.372272 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123918 3.371989 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.976914126835567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6691 % Double Excitation Contribution : 28.3309 % ||T1||/||T2|| : 1.5905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.844437 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.515496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.169315 Printed all double excitations greater than 0.106454 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.149773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1117326841 3.0404009947 2 0.4314073911 11.7391922698 3 1.0310550759 28.0564358122 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.989099766715981 @@ 7 2 -198.669425059690866 @@ 7 3 -198.069777374865453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4367 % Double Excitation Contribution (+/-): 0.0862 % / 7.4770 % ||T1||/||T2|| : 3.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.958101 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.264332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.192288 Printed all double excitations greater than 0.055003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8077 % Double Excitation Contribution (+/-): 0.8643 % / 48.3281 % ||T1||/||T2|| : 1.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.156470 | | 5 3 | 1 1 | 8 | | -0.691994 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.676386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.142559 Printed all double excitations greater than 0.140274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9973 % Double Excitation Contribution (+/-): 0.4462 % / 97.5565 % ||T1||/||T2|| : 0.1428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.055265 | | 1 7 | 2 1 | 20 | | 0.101881 | | 1 7 | 3 1 | 21 | | -0.030859 | | 5 3 | 1 1 | 8 | | -0.034589 | | 5 3 | 3 1 | 10 | | -0.052381 | | 5 3 | 5 1 | 12 | | 0.032283 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.652292 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.730785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.028265 Printed all double excitations greater than 0.197993 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= 1.031055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112366 3.057641 2 0.435470 11.849732 3 1.033863 28.132854 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= 1.033863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112357 3.057381 2 0.435380 11.847286 3 1.033801 28.131145 Converged root to diff. 0.000063 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.067031852165172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5938 % Double Excitation Contribution (+/-): 0.0863 % / 7.3199 % ||T1||/||T2|| : 3.5358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.958919 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.261378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.192451 Printed all double excitations greater than 0.054429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5321 % Double Excitation Contribution (+/-): 0.8708 % / 48.5971 % ||T1||/||T2|| : 1.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.157601 | | 5 3 | 1 1 | 8 | | -0.689668 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.678064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.142172 Printed all double excitations greater than 0.140667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0188 % Double Excitation Contribution (+/-): 0.4471 % / 97.5341 % ||T1||/||T2|| : 0.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.055513 | | 1 7 | 2 1 | 20 | | 0.102621 | | 1 7 | 3 1 | 21 | | -0.030987 | | 5 3 | 1 1 | 8 | | -0.034949 | | 5 3 | 3 1 | 10 | | -0.052462 | | 5 3 | 5 1 | 12 | | 0.032334 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.653170 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.729804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.028417 Printed all double excitations greater than 0.197971 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= 0.435380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115099 3.131995 2 0.451979 12.298965 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= 0.451979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115033 3.130198 2 0.451588 12.288338 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= 0.451588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115034 3.130227 2 0.451597 12.288582 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.649235370597438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1869 % Double Excitation Contribution (+/-): 0.0870 % / 6.7261 % ||T1||/||T2|| : 3.6983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.961996 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.249896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.193067 Printed all double excitations greater than 0.052204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3460 % Double Excitation Contribution (+/-): 0.8958 % / 49.7582 % ||T1||/||T2|| : 0.9870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.162134 | | 5 3 | 1 1 | 8 | | -0.679651 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.685373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.140493 Printed all double excitations greater than 0.142343 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116322 3.165278 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116322 3.165286 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.984510344970460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4330 % Double Excitation Contribution (+/-): 0.0873 % / 6.4797 % ||T1||/||T2|| : 3.7720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.963269 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.244974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.193321 Printed all double excitations greater than 0.051252 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.402232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1619009231 4.4055482230 2 0.5072291154 13.8024063403 3 1.3975801868 38.0300914278 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.938931527652500 @@ 8 2 -198.593603335422955 @@ 8 3 -197.703252263952663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0150 % Double Excitation Contribution : 99.9850 % ||T1||/||T2|| : 0.0122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.006245 | | 3 6 | 1 1 | 10 | | 0.006245 | | 6 3 | 1 1 | 6 | | 0.004959 | | 7 2 | 1 1 | 4 | | -0.004959 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703701 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.002449 Printed all double excitations greater than 0.199985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0269 % Double Excitation Contribution : 99.9731 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.008301 | | 3 6 | 1 1 | 10 | | -0.008301 | | 6 3 | 1 1 | 6 | | -0.006811 | | 7 2 | 1 1 | 4 | | -0.006811 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.698021 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.698021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.003279 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8527 % Double Excitation Contribution : 6.1473 % ||T1||/||T2|| : 3.9073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.673148 | | 3 6 | 1 1 | 10 | | 0.673149 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.129086 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.129086 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.051021 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.051021 | | 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | 0.053612 | | 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | -0.053611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049588 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= 1.397580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162034 4.409166 2 0.507691 13.814963 3 1.397585 38.030227 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.703247269626615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0150 % Double Excitation Contribution : 99.9850 % ||T1||/||T2|| : 0.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.006248 | | 3 6 | 1 1 | 10 | | 0.006248 | | 6 3 | 1 1 | 6 | | 0.004959 | | 7 2 | 1 1 | 4 | | -0.004959 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703701 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.002450 Printed all double excitations greater than 0.199985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0269 % Double Excitation Contribution : 99.9731 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.008308 | | 3 6 | 1 1 | 10 | | -0.008308 | | 6 3 | 1 1 | 6 | | -0.006817 | | 7 2 | 1 1 | 4 | | -0.006817 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.698004 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.698004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003282 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8557 % Double Excitation Contribution : 6.1443 % ||T1||/||T2|| : 3.9084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.673164 | | 3 6 | 1 1 | 10 | | 0.673165 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.129048 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.129047 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.050987 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.050987 | | 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | 0.053608 | | 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | -0.053608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193758 Printed all double excitations greater than 0.049575 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= 0.507691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182851 4.975626 2 0.571431 15.549422 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= 0.571431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181607 4.941777 2 0.568035 15.457021 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= 0.568035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181674 4.943603 2 0.568219 15.462034 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= 0.568219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181670 4.943504 2 0.568209 15.461760 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.532623209479283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0162 % Double Excitation Contribution : 99.9838 % ||T1||/||T2|| : 0.0127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.006591 | | 3 6 | 1 1 | 10 | | 0.006591 | | 6 3 | 1 1 | 6 | | 0.005114 | | 7 2 | 1 1 | 4 | | -0.005114 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703699 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.002545 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0379 % Double Excitation Contribution : 99.9621 % ||T1||/||T2|| : 0.0195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.010257 | | 3 6 | 1 1 | 10 | | -0.010257 | | 6 3 | 1 1 | 6 | | -0.008007 | | 7 2 | 1 1 | 4 | | -0.008007 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.695374 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.695374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.003892 Printed all double excitations greater than 0.199962 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188763 5.136501 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188642 5.133200 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188644 5.133256 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.912188754403445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0166 % Double Excitation Contribution : 99.9834 % ||T1||/||T2|| : 0.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.006693 | | 3 6 | 1 1 | 10 | | 0.006693 | | 6 3 | 1 1 | 6 | | 0.005171 | | 7 2 | 1 1 | 4 | | -0.005171 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703699 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.002575 Printed all double excitations greater than 0.199983 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.358029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1652593222 4.4969349101 2 0.4137124524 11.2576884942 3 1.3526144758 36.8065121901 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.935573128592608 @@ 8 2 -198.687119998391665 @@ 8 3 -197.748217974932402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0601 % Double Excitation Contribution (+/-): 0.0354 % / 99.9045 % ||T1||/||T2|| : 0.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.012479 | | 3 6 | 1 1 | 10 | | 0.012479 | | 6 3 | 1 1 | 6 | | -0.009904 | | 7 2 | 1 1 | 4 | | -0.009904 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703421 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.004902 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0900 % Double Excitation Contribution (+/-): 0.0628 % / 99.8472 % ||T1||/||T2|| : 0.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.014907 | | 2 7 | 2 1 | 13 | | 0.006292 | | 3 6 | 1 1 | 10 | | -0.014907 | | 3 6 | 2 1 | 11 | | -0.006292 | | 6 3 | 1 1 | 6 | | 0.012487 | | 7 2 | 1 1 | 4 | | -0.012487 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697845 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.006001 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0338 % Double Excitation Contribution (+/-): 0.3689 % / 1.5973 % ||T1||/||T2|| : 7.0612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.672717 | | 3 6 | 1 1 | 10 | | 0.672717 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.057373 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.057373 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033567 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.042761 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033567 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.042761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028044 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= 1.352614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165410 4.501027 2 0.414259 11.272555 3 1.352620 36.806657 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.748212645000962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0601 % Double Excitation Contribution (+/-): 0.0354 % / 99.9044 % ||T1||/||T2|| : 0.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.012484 | | 3 6 | 1 1 | 10 | | 0.012484 | | 6 3 | 1 1 | 6 | | -0.009905 | | 7 2 | 1 1 | 4 | | -0.009905 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703421 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.004903 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0902 % Double Excitation Contribution (+/-): 0.0628 % / 99.8470 % ||T1||/||T2|| : 0.0301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.014930 | | 2 7 | 2 1 | 13 | | 0.006294 | | 3 6 | 1 1 | 10 | | -0.014930 | | 3 6 | 2 1 | 11 | | -0.006294 | | 6 3 | 1 1 | 6 | | 0.012501 | | 7 2 | 1 1 | 4 | | -0.012501 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697824 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.006008 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0348 % Double Excitation Contribution (+/-): 0.3686 % / 1.5966 % ||T1||/||T2|| : 7.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.672728 | | 3 6 | 1 1 | 10 | | 0.672728 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.057354 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.057354 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033556 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.042758 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033556 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.042758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028037 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= 0.414259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186621 5.078222 2 0.481823 13.111074 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= 0.481823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185353 5.043708 2 0.478246 13.013740 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= 0.478246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185421 5.045555 2 0.478439 13.018984 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= 0.478439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185417 5.045455 2 0.478428 13.018700 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.622404002994642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0648 % Double Excitation Contribution (+/-): 0.0344 % / 99.9009 % ||T1||/||T2|| : 0.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.013150 | | 3 6 | 1 1 | 10 | | 0.013150 | | 6 3 | 1 1 | 6 | | -0.010215 | | 7 2 | 1 1 | 4 | | -0.010215 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703412 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.005089 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1297 % Double Excitation Contribution (+/-): 0.0633 % / 99.8070 % ||T1||/||T2|| : 0.0360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.018754 | | 3 6 | 1 1 | 10 | | -0.018754 | | 6 3 | 1 1 | 6 | | 0.014861 | | 7 2 | 1 1 | 4 | | -0.014861 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.694986 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.007203 Printed all double excitations greater than 0.199870 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190685 5.188791 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190595 5.186350 Converged root to diff. 0.000090 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.910237607352883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0659 % Double Excitation Contribution (+/-): 0.0342 % / 99.8999 % ||T1||/||T2|| : 0.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.013298 | | 3 6 | 1 1 | 10 | | 0.013298 | | 6 3 | 1 1 | 6 | | -0.010303 | | 7 2 | 1 1 | 4 | | -0.010303 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703410 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.005134 Printed all double excitations greater than 0.199934 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6433114619 Total MP2 energy: -199.0750327236 Total CC2 energy: -199.0845492686 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9298767 | 25.30323 | 204084.337 | 83.62 | | ^1Ag | 2 | 1.2330951 | 33.55423 | 270633.100 | 35.27 | | ^1Ag | 3 | 1.3108941 | 35.67124 | 287707.997 | 0.46 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8558269 | 23.28823 | 187832.284 | 98.66 | | ^3Ag | 2 | 1.3398271 | 36.45855 | 294058.060 | 98.94 | | ^3Ag | 3 | 1.4048078 | 38.22676 | 308319.667 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0990995 | 2.69664 | 21749.837 | 93.83 | | ^1B3u | 2 | 1.3511596 | 36.76692 | 296545.254 | 19.94 | | ^1B3u | 3 | 1.4604728 | 39.74149 | 320536.720 | 88.74 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0589093 | 1.60300 | 12929.099 | 98.51 | | ^3B3u | 2 | 1.3288322 | 36.15936 | 291644.950 | 50.77 | | ^3B3u | 3 | 1.4311421 | 38.94336 | 314099.381 | 96.51 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0990995 | 2.69664 | 21749.837 | 93.83 | | ^1B2u | 2 | 1.3511596 | 36.76692 | 296545.254 | 19.94 | | ^1B2u | 3 | 1.4604728 | 39.74149 | 320536.720 | 88.74 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0589093 | 1.60300 | 12929.099 | 98.51 | | ^3B2u | 2 | 1.3288322 | 36.15936 | 291644.950 | 50.77 | | ^3B2u | 3 | 1.4311421 | 38.94336 | 314099.381 | 96.51 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3108941 | 35.67124 | 287707.995 | 0.23 | | ^1B1g | 2 | 1.4385034 | 39.14367 | 315714.996 | 92.19 | | ^1B1g | 3 | 1.4391668 | 39.16172 | 315860.594 | 75.36 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3108794 | 35.67084 | 287704.765 | 0.96 | | ^3B1g | 2 | 1.4048082 | 38.22677 | 308319.753 | 97.79 | | ^3B1g | 3 | 1.4340098 | 39.02139 | 314728.769 | 92.78 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5087723 | 13.84440 | 111662.602 | 97.07 | | ^1B1u | 2 | 1.0538186 | 28.67586 | 231286.441 | 86.29 | | ^1B1u | 3 | 1.3732484 | 37.36799 | 301393.173 | 70.12 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1166497 | 3.17420 | 25601.639 | 99.62 | | ^3B1u | 2 | 0.9811070 | 26.69728 | 215328.093 | 98.59 | | ^3B1u | 3 | 1.2841818 | 34.94436 | 281845.320 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1671097 | 4.54729 | 36676.346 | 92.41 | | ^1B2g | 2 | 1.2841359 | 34.94312 | 281835.260 | 18.84 | | ^1B2g | 3 | 1.5237320 | 41.46286 | 334420.521 | 87.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1372290 | 3.73419 | 30118.285 | 98.30 | | ^3B2g | 2 | 1.2586833 | 34.25051 | 276249.047 | 46.69 | | ^3B2g | 3 | 1.4952337 | 40.68738 | 328165.868 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1671097 | 4.54729 | 36676.346 | 92.41 | | ^1B3g | 2 | 1.2841359 | 34.94312 | 281835.260 | 18.84 | | ^1B3g | 3 | 1.5237320 | 41.46286 | 334420.521 | 87.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1372290 | 3.73419 | 30118.285 | 98.30 | | ^3B3g | 2 | 1.2586833 | 34.25051 | 276249.047 | 46.69 | | ^3B3g | 3 | 1.4952337 | 40.68738 | 328165.868 | 98.31 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3682513 | 37.23201 | 300296.442 | 78.61 | | ^1Au | 2 | 1.3732494 | 37.36802 | 301393.401 | 70.12 | | ^1Au | 3 | 1.3924754 | 37.89118 | 305613.022 | 15.79 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3378734 | 36.40539 | 293629.265 | 97.12 | | ^3Au | 2 | 1.3683767 | 37.23543 | 300323.979 | 92.33 | | ^3Au | 3 | 1.3897031 | 37.81574 | 305004.572 | 9.88 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1546726014 2 ^1Ag -197.8514541219 3 ^1Ag -197.7736551690 1 ^3Ag -198.2287224034 2 ^3Ag -197.7447221509 3 ^3Ag -197.6797414886 1 ^1B3u -198.9854497197 2 ^1B3u -197.7333896627 3 ^1B3u -197.6240764969 1 ^3B3u -199.0256399563 2 ^3B3u -197.7557170894 3 ^3B3u -197.6534071723 1 ^1B2u -198.9854497197 2 ^1B2u -197.7333896627 3 ^1B2u -197.6240764969 1 ^3B2u -199.0256399563 2 ^3B2u -197.7557170894 3 ^3B2u -197.6534071723 1 ^1B1g -197.7736551743 2 ^1B1g -197.6460458905 3 ^1B1g -197.6453824939 1 ^3B1g -197.7736698925 2 ^3B1g -197.6797410981 3 ^3B1g -197.6505394717 1 ^1B1u -198.5757770135 2 ^1B1u -198.0307306932 3 ^1B1u -197.7113009169 1 ^3B1u -198.9678996180 2 ^3B1u -198.1034422790 3 ^3B1u -197.8003674906 1 ^1B2g -198.9174395383 2 ^1B2g -197.8004133242 3 ^1B2g -197.5608172437 1 ^3B2g -198.9473202659 2 ^3B2g -197.8258659837 3 ^3B2g -197.5893155436 1 ^1B3g -198.9174395383 2 ^1B3g -197.8004133242 3 ^1B3g -197.5608172437 1 ^3B3g -198.9473202659 2 ^3B3g -197.8258659837 3 ^3B3g -197.5893155436 1 ^1Au -197.7162979899 2 ^1Au -197.7112998777 3 ^1Au -197.6920738684 1 ^3Au -197.7466758862 2 ^3Au -197.7161725211 3 ^3Au -197.6948461704 Total SCF energy: -198.6433114619 Total RSTAR energy: -199.0845492686 Total CCSD energy: -199.0855910885 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2707074 | 7.36632 | 59413.409 | 0.04 | | ^1Ag | 2 | 0.2739973 | 7.45585 | 60135.451 | 0.09 | | ^1Ag | 3 | 0.6826550 | 18.57599 | 149825.455 | 17.48 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8474746 | 23.06096 | 185999.179 | 97.73 | | ^3Ag | 2 | 1.3350339 | 36.32812 | 293006.064 | 98.28 | | ^3Ag | 3 | 1.4130731 | 38.45168 | 310133.696 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0879072 | 2.39208 | 19293.405 | 87.23 | | ^1B3u | 2 | 0.6858685 | 18.66343 | 150530.745 | 12.22 | | ^1B3u | 3 | 1.1456699 | 31.17526 | 251445.474 | 0.73 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0551196 | 1.49988 | 12097.358 | 97.46 | | ^3B3u | 2 | 0.6136616 | 16.69858 | 134683.158 | 25.76 | | ^3B3u | 3 | 1.1069896 | 30.12272 | 242956.135 | 2.12 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0879072 | 2.39208 | 19293.405 | 87.23 | | ^1B2u | 2 | 0.6858685 | 18.66343 | 150530.745 | 12.22 | | ^1B2u | 3 | 1.1456699 | 31.17526 | 251445.474 | 0.73 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0551196 | 1.49988 | 12097.358 | 97.46 | | ^3B2u | 2 | 0.6136616 | 16.69858 | 134683.158 | 25.76 | | ^3B2u | 3 | 1.1069896 | 30.12272 | 242956.135 | 2.12 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2707068 | 7.36631 | 59413.271 | 0.02 | | ^1B1g | 2 | 0.7742055 | 21.06720 | 169918.473 | 0.09 | | ^1B1g | 3 | 1.4658488 | 39.88778 | 321716.632 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2657232 | 7.23070 | 58319.499 | 0.08 | | ^3B1g | 2 | 0.6888408 | 18.74431 | 151183.085 | 0.31 | | ^3B1g | 3 | 1.4130731 | 38.45168 | 310133.696 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5116943 | 13.92391 | 112303.909 | 93.15 | | ^1B1u | 2 | 0.7602628 | 20.68780 | 166858.400 | 0.09 | | ^1B1u | 3 | 0.8004831 | 21.78225 | 175685.739 | 6.16 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1073965 | 2.92241 | 23570.816 | 99.61 | | ^3B1u | 2 | 0.2845668 | 7.74346 | 62455.188 | 0.24 | | ^3B1u | 3 | 0.9650200 | 26.25953 | 211797.416 | 96.47 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1380164 | 3.75562 | 30291.095 | 80.16 | | ^1B2g | 2 | 0.6337049 | 17.24399 | 139082.159 | 20.00 | | ^1B2g | 3 | 1.1305508 | 30.76385 | 248127.217 | 0.78 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1237627 | 3.36776 | 27162.781 | 95.95 | | ^3B2g | 2 | 0.5495731 | 14.95464 | 120617.347 | 39.37 | | ^3B2g | 3 | 1.1497730 | 31.28692 | 252346.009 | 2.96 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1380164 | 3.75562 | 30291.095 | 80.16 | | ^1B3g | 2 | 0.6337049 | 17.24399 | 139082.159 | 20.00 | | ^1B3g | 3 | 1.1305508 | 30.76385 | 248127.217 | 0.78 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1237627 | 3.36776 | 27162.781 | 95.95 | | ^3B3g | 2 | 0.5495731 | 14.95464 | 120617.347 | 39.37 | | ^3B3g | 3 | 1.1497730 | 31.28692 | 252346.009 | 2.96 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2814325 | 7.65817 | 61767.298 | 0.02 | | ^1Au | 2 | 0.7602628 | 20.68780 | 166858.400 | 0.09 | | ^1Au | 3 | 1.4022325 | 38.15669 | 307754.448 | 95.77 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2832623 | 7.70796 | 62168.889 | 0.08 | | ^3Au | 2 | 0.6715377 | 18.27347 | 147385.493 | 0.32 | | ^3Au | 3 | 1.3580291 | 36.95385 | 298052.941 | 98.68 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8148836763 2 ^1Ag -198.8115938089 3 ^1Ag -198.4029360790 1 ^3Ag -198.2381164664 2 ^3Ag -197.7505572153 3 ^3Ag -197.6725179834 1 ^1B3u -198.9976838677 2 ^1B3u -198.3997225443 3 ^1B3u -197.9399211983 1 ^3B3u -199.0304714677 2 ^3B3u -198.4719294617 3 ^3B3u -197.9786014734 1 ^1B2u -198.9976838677 2 ^1B2u -198.3997225443 3 ^1B2u -197.9399211983 1 ^3B2u -199.0304714677 2 ^3B2u -198.4719294617 3 ^3B2u -197.9786014734 1 ^1B1g -198.8148843034 2 ^1B1g -198.3113855523 3 ^1B1g -197.6197422414 1 ^3B1g -198.8198678949 2 ^3B1g -198.3967502630 3 ^3B1g -197.6725179831 1 ^1B1u -198.5738968247 2 ^1B1u -198.3253282694 3 ^1B1u -198.2851079540 1 ^3B1u -198.9781945488 2 ^3B1u -198.8010243125 3 ^3B1u -198.1205710483 1 ^1B2g -198.9475747039 2 ^1B2g -198.4518861393 3 ^1B2g -197.9550402942 1 ^3B2g -198.9618283516 2 ^3B2g -198.5360180136 3 ^3B2g -197.9358180611 1 ^1B3g -198.9475747039 2 ^1B3g -198.4518861393 3 ^1B3g -197.9550402942 1 ^3B3g -198.9618283516 2 ^3B3g -198.5360180136 3 ^3B3g -197.9358180611 1 ^1Au -198.8041585671 2 ^1Au -198.3253282694 3 ^1Au -197.6833586335 1 ^3Au -198.8023287845 2 ^3Au -198.4140533653 3 ^3Au -197.7275619516 Total SCF energy: -198.6433114619 Total RSTAR energy: -199.0855910885 Total CC3 energy: -199.1008324508 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1755963 | 4.77822 | 38538.944 | 0.03 | | ^1Ag | 2 | 0.1805101 | 4.91193 | 39617.379 | 0.07 | | ^1Ag | 3 | 0.5833023 | 15.87246 | 128020.062 | 9.49 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8473920 | 23.05871 | 185981.052 | 97.05 | | ^3Ag | 2 | 1.3044463 | 35.49579 | 286292.863 | 43.70 | | ^3Ag | 3 | 1.3331147 | 36.27590 | 292584.864 | 93.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0831100 | 2.26154 | 18240.532 | 82.77 | | ^1B3u | 2 | 0.5863544 | 15.95552 | 128689.924 | 15.28 | | ^1B3u | 3 | 1.0287300 | 27.99317 | 225780.142 | 0.58 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0549703 | 1.49582 | 12064.577 | 96.53 | | ^3B3u | 2 | 0.5097124 | 13.86998 | 111868.942 | 30.38 | | ^3B3u | 3 | 0.9864657 | 26.84310 | 216504.200 | 1.61 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0831100 | 2.26154 | 18240.532 | 82.77 | | ^1B2u | 2 | 0.5863544 | 15.95552 | 128689.924 | 15.28 | | ^1B2u | 3 | 1.0287300 | 27.99317 | 225780.142 | 0.58 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0549703 | 1.49582 | 12064.577 | 96.53 | | ^3B2u | 2 | 0.5097124 | 13.86998 | 111868.942 | 30.38 | | ^3B2u | 3 | 0.9864657 | 26.84310 | 216504.200 | 1.61 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1755950 | 4.77818 | 38538.658 | 0.02 | | ^1B1g | 2 | 0.5846444 | 15.90898 | 128314.616 | 0.04 | | ^1B1g | 3 | 1.4580289 | 39.67498 | 320000.347 | 91.13 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1682099 | 4.57722 | 36917.800 | 0.06 | | ^3B1g | 2 | 0.5003350 | 13.61481 | 109810.837 | 0.13 | | ^3B1g | 3 | 1.4038941 | 38.20190 | 308119.129 | 97.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4847729 | 13.19134 | 106395.351 | 89.01 | | ^1B1u | 2 | 0.5682104 | 15.46179 | 124707.757 | 0.04 | | ^1B1u | 3 | 0.6364483 | 17.31864 | 139684.246 | 8.24 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1159386 | 3.15485 | 25445.588 | 99.56 | | ^3B1u | 2 | 0.1921475 | 5.22860 | 42171.498 | 0.79 | | ^3B1u | 3 | 0.9563821 | 26.02448 | 209901.617 | 93.79 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1239183 | 3.37199 | 27196.928 | 71.67 | | ^1B2g | 2 | 0.5425988 | 14.76486 | 119086.672 | 26.47 | | ^1B2g | 3 | 1.0179405 | 27.69957 | 223412.115 | 0.59 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1163221 | 3.16529 | 25529.751 | 93.43 | | ^3B2g | 2 | 0.4515971 | 12.28858 | 99114.102 | 49.35 | | ^3B2g | 3 | 1.0338006 | 28.13115 | 226893.003 | 2.02 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1239183 | 3.37199 | 27196.928 | 71.67 | | ^1B3g | 2 | 0.5425988 | 14.76486 | 119086.672 | 26.47 | | ^1B3g | 3 | 1.0179405 | 27.69957 | 223412.115 | 0.59 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1163221 | 3.16529 | 25529.751 | 93.43 | | ^3B3g | 2 | 0.4515971 | 12.28858 | 99114.102 | 49.35 | | ^3B3g | 3 | 1.0338006 | 28.13115 | 226893.003 | 2.02 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1886437 | 5.13326 | 41402.505 | 0.02 | | ^1Au | 2 | 0.5682092 | 15.46176 | 124707.513 | 0.04 | | ^1Au | 3 | 1.3975852 | 38.03023 | 306734.490 | 93.86 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1905948 | 5.18635 | 41830.733 | 0.07 | | ^3Au | 2 | 0.4784284 | 13.01870 | 105002.906 | 0.13 | | ^3Au | 3 | 1.3526198 | 36.80666 | 296865.731 | 98.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9252361013 2 ^1Ag -198.9203223899 3 ^1Ag -198.5175301235 1 ^3Ag -198.2534404190 2 ^3Ag -197.7963861761 3 ^3Ag -197.7677177078 1 ^1B3u -199.0177224716 2 ^1B3u -198.5144780081 3 ^1B3u -198.0721024200 1 ^3B3u -199.0458621906 2 ^3B3u -198.5911200432 3 ^3B3u -198.1143667227 1 ^1B2u -199.0177224716 2 ^1B2u -198.5144780081 3 ^1B2u -198.0721024200 1 ^3B2u -199.0458621906 2 ^3B2u -198.5911200432 3 ^3B2u -198.1143667227 1 ^1B1g -198.9252374034 2 ^1B1g -198.5161880351 3 ^1B1g -197.6428035751 1 ^3B1g -198.9326225759 2 ^3B1g -198.6004974596 3 ^3B1g -197.6969383885 1 ^1B1u -198.6160595592 2 ^1B1u -198.5326220948 3 ^1B1u -198.4643841887 1 ^3B1u -198.9848938189 2 ^3B1u -198.9086849643 3 ^3B1u -198.1444503038 1 ^1B2g -198.9769141268 2 ^1B2g -198.5582336428 3 ^1B2g -198.0828919444 1 ^3B2g -198.9845103450 2 ^3B2g -198.6492353706 3 ^3B2g -198.0670318522 1 ^1B3g -198.9769141268 2 ^1B3g -198.5582336428 3 ^1B3g -198.0828919444 1 ^3B3g -198.9845103450 2 ^3B3g -198.6492353706 3 ^3B3g -198.0670318522 1 ^1Au -198.9121887544 2 ^1Au -198.5326232095 3 ^1Au -197.7032472696 1 ^3Au -198.9102376074 2 ^3Au -198.6224040030 3 ^3Au -197.7482126450 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2102.693 384.763 Date and time (Linux) : Wed Oct 9 09:59:50 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 35 minutes 3 seconds Total wall time used in DALTON: 6 minutes 25 seconds Date and time (Linux) : Wed Oct 9 09:59:50 2019 Host name : nazare070.cluster