************************************************************************ *************** 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 10:03:27 2019 Host name : nazare089.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=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: 0.06 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -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 10:03:27 2019 Host name : nazare089.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 -Implicit frozen core calculation -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 : 0.029 0.007 .-----------------------------------. | --- 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 10:03:27 2019 Host name : nazare089.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 : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 10:03:27 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4490 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4489 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -199.0678613056731194 Iter. 1: Coupled cluster CC2 energy : -199.0679117063359627 Iter. 2: Coupled cluster CC2 energy : -199.0754991776716736 Iter. 3: Coupled cluster CC2 energy : -199.0773538932870679 Iter. 4: Coupled cluster CC2 energy : -199.0773506533359978 Iter. 5: Coupled cluster CC2 energy : -199.0773559625654912 Iter. 6: Coupled cluster CC2 energy : -199.0773565744761413 Iter. 7: Coupled cluster CC2 energy : -199.0773568650895129 Iter. 8: Coupled cluster CC2 energy : -199.0773567899369993 Iter. 9: Coupled cluster CC2 energy : -199.0773567857761748 CC2 energy converged to within 0.10D-07 is -199.077356785776 Final 2-norm of the CC vector function: 4.56132519D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6433114619 Total MP2 energy: -199.0678613057 Total CC2 energy: -199.0773567858 +--------------------------------------------+ ! 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: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.798 Start vector guessed from diagonal ... selected element no.415 Start vector guessed from diagonal ... selected element no.619 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9308753521 25.3304068577 2 1.2332651475 33.5588517612 3 1.3108940297 35.6712411016 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.146481433673330 @@ 1 2 -197.844091638282038 @@ 1 3 -197.766462756043097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5511 % Double Excitation Contribution : 16.4489 % ||T1||/||T2|| : 2.2538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.906743 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | -0.223727 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.295215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.182813 Printed all double excitations greater than 0.081115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3670 % Double Excitation Contribution : 64.6330 % ||T1||/||T2|| : 0.7397 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 | | 0.385308 | | 5 5 | 1 1 | 15 | | -0.436505 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.775938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.118940 Printed all double excitations greater than 0.160789 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 : 0.4578 % Double Excitation Contribution : 99.5422 % ||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 | 21 | | 0.047228 | | 7 7 | 1 1 | 23 | | -0.047228 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.705392 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.705392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.013533 Printed all double excitations greater than 0.199542 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8566327924 23.3101640399 2 1.3397024346 36.4551576744 3 1.4046424749 38.2222660611 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.220723993410644 @@ 1 2 -197.737654351197136 @@ 1 3 -197.672714310915239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6632 % Double Excitation Contribution (+/-): 0.2313 % / 1.1055 % ||T1||/||T2|| : 8.5911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.986775 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.067533 | | 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.027532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9387 % Double Excitation Contribution (+/-): 0.4171 % / 0.6443 % ||T1||/||T2|| : 9.6551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.638557 | | 3 3 | 1 1 | 13 | | 0.638557 | | 6 6 | 1 1 | 21 | | 0.269161 | | 7 7 | 1 1 | 23 | | 0.269161 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.036440 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.036440 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.047103 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.047103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7930 % Double Excitation Contribution (+/-): 0.9224 % / 1.2847 % ||T1||/||T2|| : 6.6566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.686532 | | 3 3 | 1 1 | 13 | | 0.686532 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.055714 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.055714 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.029780 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.030829 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.029780 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.030829 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.061691 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.061691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197781 Printed all double excitations greater than 0.029712 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.791 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0990748460 2.6959636991 2 1.3511119142 36.7656254089 3 1.4604183438 39.7400046605 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.978281939810273 @@ 2 2 -197.726244871542605 @@ 2 3 -197.616938441973417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8338 % Double Excitation Contribution : 6.1662 % ||T1||/||T2|| : 3.9009 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 | 13 | | 0.965984 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.204797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.193736 Printed all double excitations greater than 0.049664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9615 % Double Excitation Contribution : 80.0385 % ||T1||/||T2|| : 0.4994 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 | 6 | | 0.361340 | | 5 6 | 1 1 | 13 | | -0.171160 | | 5 6 | 2 1 | 14 | | 0.195398 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.892490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.089357 Printed all double excitations greater than 0.178928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7302 % Double Excitation Contribution : 11.2698 % ||T1||/||T2|| : 2.8059 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 | 14 | | 0.934731 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.141276 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.185225 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.129688 | | 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.099839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.188393 Printed all double excitations greater than 0.067141 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0589290695 1.6035415499 2 1.3288123264 36.1588227578 3 1.4310537093 38.9409523081 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.018427716326130 @@ 2 2 -197.748544459332408 @@ 2 3 -197.646303076505177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5059 % Double Excitation Contribution (+/-): 0.2626 % / 1.2315 % ||T1||/||T2|| : 8.1197 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 | 13 | | 0.988621 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027648 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.085472 | | 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | -0.026576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.7853 % Double Excitation Contribution (+/-): 0.1506 % / 49.0640 % ||T1||/||T2|| : 1.0158 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 | 6 | | -0.605213 | | 5 6 | 1 1 | 13 | | 0.203289 | | 5 6 | 2 1 | 14 | | -0.309189 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.698293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.142528 Printed all double excitations greater than 0.140306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5107 % Double Excitation Contribution (+/-): 1.0289 % / 2.4603 % ||T1||/||T2|| : 5.2592 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 | 14 | | 0.947836 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.083256 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.075222 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.079524 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.048574 | | 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | 0.045973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037359 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.816 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0990748460 2.6959636991 2 1.3511119142 36.7656254089 3 1.4604183438 39.7400046605 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.978281939810273 @@ 3 2 -197.726244871542605 @@ 3 3 -197.616938441973417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8338 % Double Excitation Contribution : 6.1662 % ||T1||/||T2|| : 3.9009 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 | 14 | | 0.965984 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.204797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.193736 Printed all double excitations greater than 0.049664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9615 % Double Excitation Contribution : 80.0385 % ||T1||/||T2|| : 0.4994 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 | 7 | | 0.361340 | | 5 7 | 1 1 | 14 | | -0.171160 | | 5 7 | 2 1 | 15 | | 0.195398 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.892490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.089357 Printed all double excitations greater than 0.178928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7302 % Double Excitation Contribution : 11.2698 % ||T1||/||T2|| : 2.8059 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 | 15 | | 0.934731 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.185225 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.141276 | | 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.099839 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.129688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.188393 Printed all double excitations greater than 0.067141 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0589290695 1.6035415499 2 1.3288123264 36.1588227578 3 1.4310537093 38.9409523081 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.018427716326158 @@ 3 2 -197.748544459332408 @@ 3 3 -197.646303076505177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5059 % Double Excitation Contribution (+/-): 0.2626 % / 1.2315 % ||T1||/||T2|| : 8.1197 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 | 14 | | 0.988621 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.085472 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027648 | | 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | -0.026576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.7853 % Double Excitation Contribution (+/-): 0.1506 % / 49.0640 % ||T1||/||T2|| : 1.0158 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 | 7 | | -0.605213 | | 5 7 | 1 1 | 14 | | 0.203289 | | 5 7 | 2 1 | 15 | | -0.309189 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.698293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.142528 Printed all double excitations greater than 0.140306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5107 % Double Excitation Contribution (+/-): 1.0289 % / 2.4603 % ||T1||/||T2|| : 5.2592 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 | 15 | | 0.947836 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.075222 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.079524 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.083256 | | 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | 0.045973 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.048574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037359 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.271 Start vector guessed from diagonal ... selected element no.736 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3108939923 35.6712400820 2 1.4383347185 39.1390786478 3 1.4390812606 39.1593930918 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.766462793514535 @@ 4 2 -197.639022067270730 @@ 4 3 -197.638275525167870 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 : 0.2295 % Double Excitation Contribution : 99.7705 % ||T1||/||T2|| : 0.0480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.033437 | | 7 6 | 1 1 | 8 | | 0.033437 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.998782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.009581 Printed all double excitations greater than 0.199770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2033 % Double Excitation Contribution : 7.7967 % ||T1||/||T2|| : 3.4389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.678663 | | 3 2 | 1 1 | 3 | | -0.678907 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.087685 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.087652 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.148531 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.148477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.192045 Printed all double excitations greater than 0.055845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4520 % Double Excitation Contribution : 24.5480 % ||T1||/||T2|| : 1.7532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.611258 | | 3 2 | 1 1 | 3 | | 0.612789 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.418328 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.139965 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.139640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.173726 Printed all double excitations greater than 0.099092 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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. 5 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3108794435 35.6708441890 2 1.4046433329 38.2222894082 3 1.4339571933 39.0199601267 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.766477342313692 @@ 4 2 -197.672713452925564 @@ 4 3 -197.643399592508302 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 : 0.9561 % Double Excitation Contribution (+/-): 0.0095 % / 99.0344 % ||T1||/||T2|| : 0.0983 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 | 10 | | -0.068166 | | 7 6 | 1 1 | 8 | | 0.068166 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.995096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.019556 Printed all double excitations greater than 0.199042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7928 % Double Excitation Contribution (+/-): 0.9225 % / 1.2847 % ||T1||/||T2|| : 6.6564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.686537 | | 3 2 | 1 1 | 3 | | 0.686532 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.055716 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.055717 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.029784 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.030833 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.029785 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.030833 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.061690 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.061692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197781 Printed all double excitations greater than 0.029713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.0200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7910 % Double Excitation Contribution (+/-): 1.4391 % / 5.7699 % ||T1||/||T2|| : 3.5877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.680962 | | 3 2 | 1 1 | 3 | | -0.681032 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.067489 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.067488 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.195617 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.074023 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.074023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.192656 Printed all double excitations greater than 0.053699 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.714 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 0.5088186204 13.8456589717 2 1.0547846342 28.7021499406 3 1.3731470937 37.3652331442 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.568538165418971 @@ 5 2 -198.022572151554499 @@ 5 3 -197.704209692048380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0720 % Double Excitation Contribution : 2.9280 % ||T1||/||T2|| : 5.7579 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 | | 0.959674 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.064799 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077158 | | 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.057785 | | 3 1 7 1 | 2 2 1 2 | 25 7 | 175 | -0.036579 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.044987 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.044987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2569 % Double Excitation Contribution : 13.7431 % ||T1||/||T2|| : 2.5053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.917578 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.306773 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.091805 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.091805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.185749 Printed all double excitations greater than 0.074143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3430 % Double Excitation Contribution : 29.6570 % ||T1||/||T2|| : 1.5401 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 | 22 | | -0.593024 | | 3 7 | 1 1 | 24 | | 0.593024 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.112339 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.112339 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.351471 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.351471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.167742 Printed all double excitations greater than 0.108916 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1166319391 3.1737165049 2 0.9818482326 26.7174494943 3 1.2840681461 34.9412716763 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.960724846715152 @@ 5 2 -198.095508553132134 @@ 5 3 -197.793288639639485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6251 % Double Excitation Contribution (+/-): 0.0934 % / 0.2814 % ||T1||/||T2|| : 16.3025 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 | | 0.993813 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012478 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.023540 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199625 Printed all double excitations greater than 0.012245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5900 % Double Excitation Contribution (+/-): 0.2263 % / 1.1837 % ||T1||/||T2|| : 8.3618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.984644 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.072052 | | 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | -0.026773 | | 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.024822 | | 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.024822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4112 % Double Excitation Contribution (+/-): 0.6335 % / 0.9553 % ||T1||/||T2|| : 7.8702 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 | 22 | | 0.670962 | | 3 7 | 1 1 | 24 | | 0.670962 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.050687 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.050687 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.027039 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.027039 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.042765 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.042765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025210 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.146 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1670939275 4.5468570607 2 1.2840951186 34.9420056353 3 1.5237010634 41.4620150586 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.910262858263110 @@ 6 2 -197.793261667142843 @@ 6 3 -197.553655722327164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4129 % Double Excitation Contribution : 7.5871 % ||T1||/||T2|| : 3.4900 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 | 5 | | 0.958864 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.233837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.192263 Printed all double excitations greater than 0.055089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8555 % Double Excitation Contribution : 81.1445 % ||T1||/||T2|| : 0.4820 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 | 15 | | 0.368111 | | 5 2 | 1 1 | 5 | | -0.205428 | | 5 2 | 2 1 | 6 | | 0.098610 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.898840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.086846 Printed all double excitations greater than 0.180161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6623 % Double Excitation Contribution : 12.3377 % ||T1||/||T2|| : 2.6656 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 | 14 | | 0.196436 | | 5 2 | 2 1 | 6 | | 0.909968 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.231442 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.156271 | | 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | -0.101643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.187256 Printed all double excitations greater than 0.070250 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1372496200 3.7347521433 2 1.2586676019 34.2500877090 3 1.4950972954 40.6836669372 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.940107165745957 @@ 6 2 -197.818689183836568 @@ 6 3 -197.582259490347582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3003 % Double Excitation Contribution (+/-): 0.2511 % / 1.4486 % ||T1||/||T2|| : 7.6048 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 | 5 | | 0.987807 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.096342 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198293 Printed all double excitations greater than 0.026075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.7047 % Double Excitation Contribution (+/-): 0.1452 % / 53.1501 % ||T1||/||T2|| : 0.9361 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 | 15 | | 0.614283 | | 5 2 | 1 1 | 5 | | -0.249615 | | 5 2 | 2 1 | 6 | | 0.148094 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.727048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.136682 Printed all double excitations greater than 0.146007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.5497 % / 1.1371 % ||T1||/||T2|| : 7.6345 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 | 14 | | -0.448397 | | 5 2 | 2 1 | 6 | | 0.872821 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.028404 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.055434 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.056057 | | 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | -0.038853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.147 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1670939275 4.5468570607 2 1.2840951186 34.9420056353 3 1.5237010634 41.4620150586 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.910262858263110 @@ 7 2 -197.793261667142843 @@ 7 3 -197.553655722327164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4129 % Double Excitation Contribution : 7.5871 % ||T1||/||T2|| : 3.4900 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 | 6 | | 0.958864 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.233837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.192263 Printed all double excitations greater than 0.055089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8555 % Double Excitation Contribution : 81.1445 % ||T1||/||T2|| : 0.4820 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 | 16 | | 0.368111 | | 5 3 | 1 1 | 6 | | -0.205428 | | 5 3 | 2 1 | 7 | | 0.098610 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.898840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.086846 Printed all double excitations greater than 0.180161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6623 % Double Excitation Contribution : 12.3377 % ||T1||/||T2|| : 2.6656 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 | 15 | | 0.196436 | | 5 3 | 2 1 | 7 | | 0.909968 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.156271 | | 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | -0.101643 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.231442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.187256 Printed all double excitations greater than 0.070250 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1372496200 3.7347521433 2 1.2586676019 34.2500877090 3 1.4950972954 40.6836669372 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.940107165745957 @@ 7 2 -197.818689183836568 @@ 7 3 -197.582259490347582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3003 % Double Excitation Contribution (+/-): 0.2511 % / 1.4486 % ||T1||/||T2|| : 7.6048 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 | 6 | | 0.987807 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.096342 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198293 Printed all double excitations greater than 0.026075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.7047 % Double Excitation Contribution (+/-): 0.1452 % / 53.1501 % ||T1||/||T2|| : 0.9361 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 | 16 | | 0.614283 | | 5 3 | 1 1 | 6 | | -0.249615 | | 5 3 | 2 1 | 7 | | 0.148094 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.727048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.136682 Printed all double excitations greater than 0.146007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3133 % Double Excitation Contribution (+/-): 0.5497 % / 1.1371 % ||T1||/||T2|| : 7.6345 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 | 15 | | -0.448397 | | 5 3 | 2 1 | 7 | | 0.872821 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | -0.038853 | | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.028404 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.055434 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.056057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025975 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.755 Start vector guessed from diagonal ... selected element no.376 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3680872391 37.2275474965 2 1.3731474467 37.3652427488 3 1.3924387036 37.8901845528 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.709269546652592 @@ 8 2 -197.704209339087839 @@ 8 3 -197.684918082163762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8334 % Double Excitation Contribution : 21.1666 % ||T1||/||T2|| : 1.9299 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 | 10 | | -0.627829 | | 3 6 | 1 1 | 8 | | 0.627795 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.118943 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.118951 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.279734 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.279718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.177576 Printed all double excitations greater than 0.092014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3422 % Double Excitation Contribution : 29.6578 % ||T1||/||T2|| : 1.5401 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 | 10 | | 0.592981 | | 3 6 | 1 1 | 8 | | 0.593060 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.112343 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.112330 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.351455 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.351500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.167741 Printed all double excitations greater than 0.108918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5687 % Double Excitation Contribution : 84.4313 % ||T1||/||T2|| : 0.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.277765 | | 3 6 | 1 1 | 8 | | 0.277740 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.646095 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.646037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.078914 Printed all double excitations greater than 0.183773 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3377182369 36.4011649080 2 1.3683234774 37.2339758672 3 1.3896977760 37.8156001185 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.739638548910108 @@ 8 2 -197.709033308370181 @@ 8 3 -197.687659009774023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1271 % Double Excitation Contribution (+/-): 0.9599 % / 1.9130 % ||T1||/||T2|| : 5.8145 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 | 10 | | 0.691942 | | 3 6 | 1 1 | 8 | | 0.691919 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.034258 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.035597 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.058672 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.058673 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.034254 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.035593 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.053799 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.055352 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.053805 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.055350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197106 Printed all double excitations greater than 0.033899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3502 % Double Excitation Contribution (+/-): 1.1488 % / 6.5010 % ||T1||/||T2|| : 3.4745 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 | 10 | | -0.679159 | | 3 6 | 1 1 | 8 | | 0.679201 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.063066 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.063069 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.058001 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.157353 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.058003 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.157360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.192198 Printed all double excitations greater than 0.055317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8198 % Double Excitation Contribution (+/-): 0.0495 % / 90.1307 % ||T1||/||T2|| : 0.3300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.206342 | | 3 6 | 1 1 | 8 | | -0.206332 | | 6 3 | 1 1 | 5 | | -0.080220 | | 7 2 | 1 1 | 3 | | -0.080223 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.671055 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.671019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.062673 Printed all double excitations greater than 0.189927 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0773567857761748 Iter. 1: Coupled cluster CCSD energy : -199.0621332837179409 Iter. 2: Coupled cluster CCSD energy : -199.0721196063416585 Iter. 3: Coupled cluster CCSD energy : -199.0781840681844699 Iter. 4: Coupled cluster CCSD energy : -199.0788789919210444 Iter. 5: Coupled cluster CCSD energy : -199.0790320544479073 Iter. 6: Coupled cluster CCSD energy : -199.0789814387054264 Iter. 7: Coupled cluster CCSD energy : -199.0790005750035903 Iter. 8: Coupled cluster CCSD energy : -199.0789880633780342 Iter. 9: Coupled cluster CCSD energy : -199.0789855613142549 Iter. 10: Coupled cluster CCSD energy : -199.0789859095503118 Iter. 11: Coupled cluster CCSD energy : -199.0789851508860124 Iter. 12: Coupled cluster CCSD energy : -199.0789852637863646 Iter. 13: Coupled cluster CCSD energy : -199.0789851518267994 Iter. 14: Coupled cluster CCSD energy : -199.0789851843061342 Iter. 15: Coupled cluster CCSD energy : -199.0789852120805676 Iter. 16: Coupled cluster CCSD energy : -199.0789852379564877 Iter. 17: Coupled cluster CCSD energy : -199.0789852394709953 CCSD energy converged to within 0.10D-07 is -199.078985239471 Final 2-norm of the CC vector function: 1.71332357D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6433114619 Total RSTAR energy: -199.0773567858 Total CCSD energy: -199.0789852395 +--------------------------------------------+ ! 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: 1541 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 0.2696276753 7.3369422662 2 0.2729298772 7.4267997516 3 0.6819107637 18.5557357888 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.809357564173155 @@ 1 2 -198.806055362242461 @@ 1 3 -198.397074475741448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0389 % Double Excitation Contribution : 99.9611 % ||T1||/||T2|| : 0.0197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.007904 | | 3 3 | 1 1 | 13 | | 0.007904 | | 6 6 | 1 1 | 21 | | 0.010421 | | 6 6 | 2 1 | 22 | | 0.004168 | | 7 7 | 1 1 | 23 | | -0.010421 | | 7 7 | 2 1 | 24 | | -0.004168 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.568327 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.568327 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.409292 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.409292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.003947 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0849 % Double Excitation Contribution : 99.9151 % ||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 | 11 | | 0.008183 | | 3 3 | 1 1 | 13 | | 0.008183 | | 5 5 | 1 1 | 15 | | 0.020965 | | 6 6 | 1 1 | 21 | | -0.010482 | | 7 7 | 1 1 | 23 | | -0.010482 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.561466 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.561466 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.418059 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.418059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.005828 Printed all double excitations greater than 0.199915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3335 % Double Excitation Contribution : 82.6665 % ||T1||/||T2|| : 0.4579 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 | | -0.154601 | | 5 5 | 1 1 | 15 | | -0.382828 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.838215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.083267 Printed all double excitations greater than 0.181842 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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 0.8482285413 23.0814727351 2 1.3349522359 36.3258981917 3 1.4128873172 38.4466196348 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.230756698174673 @@ 1 2 -197.744033003618455 @@ 1 3 -197.666097922232694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7190 % Double Excitation Contribution (+/-): 0.1185 % / 2.1625 % ||T1||/||T2|| : 6.5453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.981869 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.115184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2662 % Double Excitation Contribution (+/-): 0.1251 % / 1.6088 % ||T1||/||T2|| : 7.5283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.597922 | | 3 3 | 1 1 | 13 | | 0.597922 | | 6 6 | 1 1 | 21 | | 0.345495 | | 7 7 | 1 1 | 23 | | 0.345495 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.051036 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.051036 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.063180 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.039385 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.039385 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.031639 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.031639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4333 % Double Excitation Contribution (+/-): 0.1547 % / 1.4120 % ||T1||/||T2|| : 7.9265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.638548 | | 3 3 | 1 1 | 13 | | 0.638548 | | 6 6 | 1 1 | 21 | | -0.290324 | | 7 7 | 1 1 | 23 | | 0.290324 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.051700 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.051700 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.047005 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.047005 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | -0.028484 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.028484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025033 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.0878738111 2.3911680354 2 0.6849751176 18.6391211001 3 1.1448211575 31.1521683694 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.991111428385949 @@ 2 2 -198.394010121841148 @@ 2 3 -197.934164081935137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1998 % Double Excitation Contribution : 12.8002 % ||T1||/||T2|| : 2.6101 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 | 13 | | 0.931272 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.333335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.186762 Printed all double excitations greater than 0.071555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2483 % Double Excitation Contribution : 87.7517 % ||T1||/||T2|| : 0.3736 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 | 6 | | 0.101305 | | 5 6 | 1 1 | 13 | | -0.330491 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.905162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.069995 Printed all double excitations greater than 0.187352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7351 % Double Excitation Contribution : 99.2649 % ||T1||/||T2|| : 0.0861 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 | 5 | | 0.024208 | | 1 2 | 2 1 | 6 | | 0.056296 | | 5 6 | 1 1 | 13 | | -0.038878 | | 5 6 | 3 1 | 15 | | -0.036235 | | 5 6 | 5 1 | 17 | | 0.019519 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.777168 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.601706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.017148 Printed all double excitations greater than 0.199264 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.0551666972 1.5011621920 2 0.6127662450 16.6742177246 3 1.1061284189 30.0992853935 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.023818542312910 @@ 2 2 -198.466218994433177 @@ 2 3 -197.972856820526090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4519 % Double Excitation Contribution (+/-): 0.1195 % / 2.4286 % ||T1||/||T2|| : 6.1843 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 | 13 | | 0.983221 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.138719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197436 Printed all double excitations greater than 0.031925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8171 % Double Excitation Contribution (+/-): 1.3803 % / 72.8026 % ||T1||/||T2|| : 0.5899 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 | 6 | | -0.189032 | | 5 6 | 1 1 | 13 | | 0.462756 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.828384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.101621 Printed all double excitations greater than 0.172259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1186 % Double Excitation Contribution (+/-): 0.4198 % / 97.4617 % ||T1||/||T2|| : 0.1471 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 | 5 | | -0.035794 | | 1 2 | 2 1 | 6 | | -0.087264 | | 5 6 | 1 1 | 13 | | 0.062695 | | 5 6 | 3 1 | 15 | | 0.074935 | | 5 6 | 5 1 | 17 | | -0.042095 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.845051 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.488014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.029110 Printed all double excitations greater than 0.197870 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.0878738111 2.3911680354 2 0.6849751176 18.6391211001 3 1.1448211575 31.1521683694 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.991111428385949 @@ 3 2 -198.394010121841148 @@ 3 3 -197.934164081935137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1998 % Double Excitation Contribution : 12.8002 % ||T1||/||T2|| : 2.6101 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 | 14 | | 0.931272 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.333335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.186762 Printed all double excitations greater than 0.071555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2483 % Double Excitation Contribution : 87.7517 % ||T1||/||T2|| : 0.3736 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 | 7 | | 0.101305 | | 5 7 | 1 1 | 14 | | -0.330491 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.905162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.069995 Printed all double excitations greater than 0.187352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7351 % Double Excitation Contribution : 99.2649 % ||T1||/||T2|| : 0.0861 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 | 6 | | 0.024208 | | 1 3 | 2 1 | 7 | | 0.056296 | | 5 7 | 1 1 | 14 | | -0.038878 | | 5 7 | 3 1 | 16 | | -0.036235 | | 5 7 | 5 1 | 18 | | 0.019519 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.777168 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.601706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.017148 Printed all double excitations greater than 0.199264 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.0551666972 1.5011621920 2 0.6127662450 16.6742177246 3 1.1061284189 30.0992853935 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.023818542312910 @@ 3 2 -198.466218994433177 @@ 3 3 -197.972856820526090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4519 % Double Excitation Contribution (+/-): 0.1195 % / 2.4286 % ||T1||/||T2|| : 6.1843 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 | 14 | | 0.983221 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.138719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197436 Printed all double excitations greater than 0.031925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8171 % Double Excitation Contribution (+/-): 1.3803 % / 72.8026 % ||T1||/||T2|| : 0.5899 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 | 7 | | -0.189032 | | 5 7 | 1 1 | 14 | | 0.462756 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.828384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.101621 Printed all double excitations greater than 0.172259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1186 % Double Excitation Contribution (+/-): 0.4198 % / 97.4617 % ||T1||/||T2|| : 0.1471 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 | 6 | | -0.035794 | | 1 3 | 2 1 | 7 | | -0.087264 | | 5 7 | 1 1 | 14 | | 0.062695 | | 5 7 | 3 1 | 16 | | 0.074935 | | 5 7 | 5 1 | 18 | | -0.042095 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.845051 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.488014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.029110 Printed all double excitations greater than 0.197870 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 0.2696270313 7.3369247422 2 0.7731629208 21.0388332936 3 1.4655493795 39.8796272432 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.809358208168561 @@ 4 2 -198.305822318713524 @@ 4 3 -197.613435860009133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0196 % Double Excitation Contribution : 99.9804 % ||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 | 5 | | -0.005609 | | 3 2 | 1 1 | 3 | | -0.005609 | | 6 7 | 1 1 | 10 | | 0.007397 | | 6 7 | 2 1 | 11 | | 0.002961 | | 7 6 | 1 1 | 8 | | 0.007397 | | 7 6 | 2 1 | 9 | | 0.002961 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.807153 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.581290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.002801 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0888 % Double Excitation Contribution : 99.9112 % ||T1||/||T2|| : 0.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.016661 | | 3 2 | 1 1 | 3 | | 0.016661 | | 6 7 | 1 1 | 10 | | 0.011959 | | 7 6 | 1 1 | 8 | | 0.011959 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.563232 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.790133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.005960 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0161 % Double Excitation Contribution : 4.9839 % ||T1||/||T2|| : 4.3663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.658987 | | 3 2 | 1 1 | 3 | | -0.658987 | | 6 7 | 1 1 | 10 | | 0.202014 | | 7 6 | 1 1 | 8 | | -0.202014 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.065644 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.065644 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.115055 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.115055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.194952 Printed all double excitations greater than 0.044649 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 0.2646415847 7.2012638393 2 0.6878027147 18.7160639315 3 1.4128873178 38.4466196508 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.814343654769033 @@ 4 2 -198.391182524727725 @@ 4 3 -197.666097921642717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0766 % Double Excitation Contribution (+/-): 0.0329 % / 99.8905 % ||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 | 5 | | 0.010050 | | 3 2 | 1 1 | 3 | | -0.010050 | | 6 7 | 1 1 | 10 | | -0.015270 | | 6 7 | 2 1 | 11 | | -0.006137 | | 7 6 | 1 1 | 8 | | 0.015270 | | 7 6 | 2 1 | 9 | | 0.006137 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.827250 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.550995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.005536 Printed all double excitations greater than 0.199923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3131 % Double Excitation Contribution (+/-): 0.0648 % / 99.6221 % ||T1||/||T2|| : 0.0560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.031699 | | 3 2 | 1 1 | 3 | | 0.031699 | | 6 7 | 1 1 | 10 | | -0.021679 | | 7 6 | 1 1 | 8 | | 0.021679 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.531814 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.810258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.011191 Printed all double excitations greater than 0.199687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4333 % Double Excitation Contribution (+/-): 0.1547 % / 1.4120 % ||T1||/||T2|| : 7.9265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.638548 | | 3 2 | 1 1 | 3 | | 0.638548 | | 6 7 | 1 1 | 10 | | 0.290324 | | 7 6 | 1 1 | 8 | | 0.290324 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.051700 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.051700 | | 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.028484 | | 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.028484 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.047005 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.047005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025033 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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 0.5117357095 13.9250370039 2 0.7592106610 20.6591729937 3 0.7997852760 21.7632644302 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.567249530016483 @@ 5 2 -198.319774578436181 @@ 5 3 -198.279199963490555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1184 % Double Excitation Contribution : 6.8816 % ||T1||/||T2|| : 3.6785 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 | | 0.936841 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.103754 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.125431 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.112527 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.112527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192996 Printed all double excitations greater than 0.052466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0910 % Double Excitation Contribution : 99.9090 % ||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 | 22 | | 0.016861 | | 3 7 | 1 1 | 24 | | -0.016861 | | 6 2 | 1 1 | 13 | | 0.012136 | | 7 3 | 1 1 | 15 | | -0.012136 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.685736 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.685736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.006034 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1366 % Double Excitation Contribution : 93.8634 % ||T1||/||T2|| : 0.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.222039 | | 5 1 | 1 2 | 7 | | -0.106548 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.651531 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.651531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.049545 Printed all double excitations greater than 0.193766 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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 0.1075205099 2.9257819045 2 0.2834974158 7.7143571041 3 0.9656626080 26.2770162428 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.971464729602332 @@ 5 2 -198.795487823661716 @@ 5 3 -198.113322631494214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6056 % Double Excitation Contribution (+/-): 0.0867 % / 0.3077 % ||T1||/||T2|| : 15.8909 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 | | 0.993603 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014193 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199605 Printed all double excitations greater than 0.012561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2431 % Double Excitation Contribution (+/-): 0.0322 % / 99.7247 % ||T1||/||T2|| : 0.0494 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 | 22 | | -0.015153 | | 3 7 | 1 1 | 24 | | -0.015153 | | 5 1 | 1 1 | 1 | | -0.014394 | | 5 1 | 1 2 | 7 | | -0.037319 | | 6 2 | 1 1 | 13 | | 0.011497 | | 7 3 | 1 1 | 15 | | 0.011497 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.702816 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.702816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.009862 Printed all double excitations greater than 0.199757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4519 % Double Excitation Contribution (+/-): 0.1027 % / 3.4454 % ||T1||/||T2|| : 5.2139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.974043 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.161499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037673 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.1379050079 3.7525861552 2 0.6328610560 17.2210253458 3 1.1296954662 30.7405773715 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.941080231542372 @@ 6 2 -198.446124183489502 @@ 6 3 -197.949289773253497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0979 % Double Excitation Contribution : 19.9021 % ||T1||/||T2|| : 2.0061 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 | 5 | | 0.892748 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.426226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.178995 Printed all double excitations greater than 0.089224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0583 % Double Excitation Contribution : 79.9417 % ||T1||/||T2|| : 0.5009 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 | 15 | | 0.104557 | | 5 2 | 1 1 | 5 | | -0.431977 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.864396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.089573 Printed all double excitations greater than 0.178820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7828 % Double Excitation Contribution : 99.2172 % ||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 | 14 | | 0.031008 | | 1 6 | 2 1 | 15 | | 0.063353 | | 1 6 | 3 1 | 16 | | -0.019107 | | 5 2 | 1 1 | 5 | | -0.035152 | | 5 2 | 3 1 | 7 | | -0.029280 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.690291 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.706196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.017696 Printed all double excitations greater than 0.199216 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.1237337462 3.3669665068 2 0.5487186077 14.9313928582 3 1.1489250160 31.2638400386 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.955251493298903 @@ 6 2 -198.530266631736936 @@ 6 3 -197.930060223479614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9280 % Double Excitation Contribution (+/-): 0.0985 % / 3.9735 % ||T1||/||T2|| : 4.8537 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 | 5 | | 0.975933 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.187382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.195886 Printed all double excitations greater than 0.040358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.4873 % Double Excitation Contribution (+/-): 1.0309 % / 59.4818 % ||T1||/||T2|| : 0.8078 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 | 15 | | 0.189512 | | 5 2 | 1 1 | 5 | | -0.592928 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.746990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.125678 Printed all double excitations greater than 0.155580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9583 % Double Excitation Contribution (+/-): 0.4611 % / 96.5806 % ||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 | 14 | | 0.068165 | | 1 6 | 2 1 | 15 | | 0.130336 | | 1 6 | 3 1 | 16 | | -0.036243 | | 5 2 | 1 1 | 5 | | -0.035173 | | 5 2 | 3 1 | 7 | | -0.058781 | | 5 2 | 5 1 | 9 | | 0.035781 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.665433 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.711025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.034399 Printed all double excitations greater than 0.197019 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.1379050079 3.7525861552 2 0.6328610560 17.2210253458 3 1.1296954662 30.7405773715 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.941080231542372 @@ 7 2 -198.446124183489502 @@ 7 3 -197.949289773253497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0979 % Double Excitation Contribution : 19.9021 % ||T1||/||T2|| : 2.0061 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 | 6 | | 0.892748 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.426226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.178995 Printed all double excitations greater than 0.089224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0583 % Double Excitation Contribution : 79.9417 % ||T1||/||T2|| : 0.5009 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 | 16 | | 0.104557 | | 5 3 | 1 1 | 6 | | -0.431977 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.864396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.089573 Printed all double excitations greater than 0.178820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7828 % Double Excitation Contribution : 99.2172 % ||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 | 15 | | 0.031008 | | 1 7 | 2 1 | 16 | | 0.063353 | | 1 7 | 3 1 | 17 | | -0.019107 | | 5 3 | 1 1 | 6 | | -0.035152 | | 5 3 | 3 1 | 8 | | -0.029280 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.690291 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.706196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.017696 Printed all double excitations greater than 0.199216 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.1237337462 3.3669665068 2 0.5487186077 14.9313928582 3 1.1489250160 31.2638400386 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.955251493298903 @@ 7 2 -198.530266631736936 @@ 7 3 -197.930060223479614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9280 % Double Excitation Contribution (+/-): 0.0985 % / 3.9735 % ||T1||/||T2|| : 4.8537 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 | 6 | | 0.975933 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.187382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.195886 Printed all double excitations greater than 0.040358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.4873 % Double Excitation Contribution (+/-): 1.0309 % / 59.4818 % ||T1||/||T2|| : 0.8078 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 | 16 | | 0.189512 | | 5 3 | 1 1 | 6 | | -0.592928 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.746990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.125678 Printed all double excitations greater than 0.155580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9583 % Double Excitation Contribution (+/-): 0.4611 % / 96.5806 % ||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 | 15 | | 0.068165 | | 1 7 | 2 1 | 16 | | 0.130336 | | 1 7 | 3 1 | 17 | | -0.036243 | | 5 3 | 1 1 | 6 | | -0.035173 | | 5 3 | 3 1 | 8 | | -0.058781 | | 5 3 | 5 1 | 10 | | 0.035781 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.665433 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.711025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.034399 Printed all double excitations greater than 0.197019 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 0.2803624965 7.6290516115 2 0.7592106610 20.6591729939 3 1.4019541857 38.1491139905 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.798622742928529 @@ 8 2 -198.319774578428166 @@ 8 3 -197.677031053820599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0209 % Double Excitation Contribution : 99.9791 % ||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 | 10 | | 0.007727 | | 3 6 | 1 1 | 8 | | -0.007727 | | 6 3 | 1 1 | 5 | | -0.005758 | | 7 2 | 1 1 | 3 | | 0.005758 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703754 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.002894 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0910 % Double Excitation Contribution : 99.9090 % ||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 | 10 | | -0.016861 | | 3 6 | 1 1 | 8 | | -0.016861 | | 6 3 | 1 1 | 5 | | -0.012136 | | 7 2 | 1 1 | 3 | | -0.012136 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.685736 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.685736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.006034 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7630 % Double Excitation Contribution : 4.2370 % ||T1||/||T2|| : 4.7541 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 | 10 | | -0.680675 | | 3 6 | 1 1 | 8 | | 0.680670 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.101371 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.101371 | | 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.042904 | | 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.042904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041168 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 0.2821921870 7.6788400203 2 0.6704881581 18.2449108787 3 1.3578555342 36.9491286430 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.796793052516904 @@ 8 2 -198.408497081356131 @@ 8 3 -197.721129705261376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0827 % Double Excitation Contribution (+/-): 0.0321 % / 99.8852 % ||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 | 10 | | 0.015293 | | 3 6 | 1 1 | 8 | | 0.015293 | | 6 3 | 1 1 | 5 | | -0.011440 | | 7 2 | 1 1 | 3 | | -0.011440 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703430 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.005751 Printed all double excitations greater than 0.199917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3148 % Double Excitation Contribution (+/-): 0.0657 % / 99.6195 % ||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 7 | 1 1 | 10 | | 0.031055 | | 3 6 | 1 1 | 8 | | -0.031055 | | 6 3 | 1 1 | 5 | | 0.022761 | | 7 2 | 1 1 | 3 | | -0.022761 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.684725 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.684725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.011221 Printed all double excitations greater than 0.199685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6781 % Double Excitation Contribution (+/-): 0.2506 % / 1.0713 % ||T1||/||T2|| : 8.6399 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 | 10 | | 0.676863 | | 3 6 | 1 1 | 8 | | 0.676863 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.046216 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.046216 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026810 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.031762 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026810 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.031762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022995 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0789852394709953 Iter. 1: Coupled cluster CC3 energy : -199.0927536998465541 Iter. 2: Coupled cluster CC3 energy : -199.0916751668794689 Iter. 3: Coupled cluster CC3 energy : -199.0939270755382324 Iter. 4: Coupled cluster CC3 energy : -199.0941014763756414 Iter. 5: Coupled cluster CC3 energy : -199.0940509481474407 Iter. 6: Coupled cluster CC3 energy : -199.0940937025198991 Iter. 7: Coupled cluster CC3 energy : -199.0940772442368996 Iter. 8: Coupled cluster CC3 energy : -199.0940846132744468 Iter. 9: Coupled cluster CC3 energy : -199.0940828632601267 Iter. 10: Coupled cluster CC3 energy : -199.0940827513260842 Iter. 11: Coupled cluster CC3 energy : -199.0940824011150312 Iter. 12: Coupled cluster CC3 energy : -199.0940825567173533 Iter. 13: Coupled cluster CC3 energy : -199.0940825177465285 Iter. 14: Coupled cluster CC3 energy : -199.0940825061641704 Iter. 15: Coupled cluster CC3 energy : -199.0940825176027715 Iter. 16: Coupled cluster CC3 energy : -199.0940825381871093 Iter. 17: Coupled cluster CC3 energy : -199.0940825401411871 CC3 energy converged to within 0.10D-07 is -199.094082540141 Final 2-norm of the CC vector function: 1.68285645D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6433114619 Total RSTAR energy: -199.0789852395 Total CC3 energy: -199.0940825401 +--------------------------------------------+ ! 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: 1541 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= 0.681911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1656701706 4.5081146653 2 0.1710064319 4.6533217216 3 0.5802660574 15.7898426320 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.928412369504684 @@ 1 2 -198.923076108210779 @@ 1 3 -198.513816482738150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5081 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 | 11 | | -0.006650 | | 3 3 | 1 1 | 13 | | 0.006650 | | 6 6 | 1 1 | 21 | | 0.009192 | | 6 6 | 2 1 | 22 | | 0.004204 | | 7 7 | 1 1 | 23 | | -0.009192 | | 7 7 | 2 1 | 24 | | -0.004204 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.583455 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.583455 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.387542 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.387542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.003485 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0662 % Double Excitation Contribution : 99.9338 % ||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 | 11 | | 0.006993 | | 3 3 | 1 1 | 13 | | 0.006993 | | 5 5 | 1 1 | 15 | | 0.018351 | | 6 6 | 1 1 | 21 | | -0.009295 | | 7 7 | 1 1 | 23 | | -0.009295 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.569817 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.569817 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.406549 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.406549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.005144 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2447 % Double Excitation Contribution : 90.7553 % ||T1||/||T2|| : 0.3192 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 | | -0.115413 | | 5 5 | 1 1 | 15 | | -0.276926 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.224673 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.224673 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.717756 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.347133 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.347133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.060810 Printed all double excitations greater than 0.190531 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= 0.580266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167868 4.567912 2 0.173124 4.710954 3 0.583548 15.879151 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= 0.583548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167798 4.566005 2 0.173057 4.709129 3 0.583449 15.876459 Converged root to diff. 0.000099 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.510633402265995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0306 % Double Excitation Contribution : 99.9694 % ||T1||/||T2|| : 0.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006684 | | 3 3 | 1 1 | 13 | | 0.006684 | | 6 6 | 1 1 | 21 | | 0.009225 | | 6 6 | 2 1 | 22 | | 0.004198 | | 7 7 | 1 1 | 23 | | -0.009225 | | 7 7 | 2 1 | 24 | | -0.004198 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.582793 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.582793 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.388525 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.388525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.003497 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0663 % Double Excitation Contribution : 99.9337 % ||T1||/||T2|| : 0.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.007027 | | 3 3 | 1 1 | 13 | | 0.007027 | | 5 5 | 1 1 | 15 | | 0.018348 | | 6 6 | 1 1 | 21 | | -0.009324 | | 7 7 | 1 1 | 23 | | -0.009324 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.569422 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.569422 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.407104 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.407104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.005152 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4606 % Double Excitation Contribution : 90.5394 % ||T1||/||T2|| : 0.3233 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 | | -0.117174 | | 5 5 | 1 1 | 15 | | -0.280020 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.220019 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.220019 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.725805 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.340134 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.340134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.061516 Printed all double excitations greater than 0.190304 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= 0.173057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175796 4.783665 2 0.180799 4.919796 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= 0.180799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175657 4.779862 2 0.180664 4.916109 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= 0.180664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175659 4.779928 2 0.180666 4.916173 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 -198.913416489413407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0313 % Double Excitation Contribution : 99.9687 % ||T1||/||T2|| : 0.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006808 | | 3 3 | 1 1 | 13 | | 0.006808 | | 6 6 | 1 1 | 21 | | 0.009339 | | 6 6 | 2 1 | 22 | | 0.004181 | | 7 7 | 1 1 | 23 | | -0.009339 | | 7 7 | 2 1 | 24 | | -0.004181 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.580598 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.580598 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.391764 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.391764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.003539 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0672 % Double Excitation Contribution : 99.9328 % ||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 | 11 | | 0.007143 | | 3 3 | 1 1 | 13 | | 0.007143 | | 5 5 | 1 1 | 15 | | 0.018378 | | 6 6 | 1 1 | 21 | | -0.009423 | | 7 7 | 1 1 | 23 | | -0.009423 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.568104 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.568104 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.408945 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.408945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.005183 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= 0.175659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175749 4.782364 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 -198.918333874072545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0313 % Double Excitation Contribution : 99.9687 % ||T1||/||T2|| : 0.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006808 | | 3 3 | 1 1 | 13 | | 0.006808 | | 6 6 | 1 1 | 21 | | 0.009339 | | 6 6 | 2 1 | 22 | | 0.004181 | | 7 7 | 1 1 | 23 | | -0.009339 | | 7 7 | 2 1 | 24 | | -0.004181 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.580598 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.580598 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.391764 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.391764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.003539 Printed all double excitations greater than 0.199969 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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= 1.412887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8466010580 23.0371866621 2 1.3023933352 35.4399254354 3 1.3327831867 36.2668753624 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.247481482130752 @@ 1 2 -197.791689204985232 @@ 1 3 -197.761299353422061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9554 % Double Excitation Contribution (+/-): 0.1152 % / 2.9294 % ||T1||/||T2|| : 5.6432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.978152 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.141494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.0584 % Double Excitation Contribution (+/-): 1.1585 % / 56.7831 % ||T1||/||T2|| : 0.8520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | -0.153168 | | 2 2 | 1 1 | 11 | | 0.295119 | | 3 3 | 1 1 | 13 | | 0.295119 | | 5 5 | 1 1 | 15 | | 0.362796 | | 6 6 | 1 1 | 21 | | 0.183811 | | 7 7 | 1 1 | 23 | | 0.183811 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.722469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.129705 Printed all double excitations greater than 0.152239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8657 % Double Excitation Contribution (+/-): 0.3555 % / 5.7789 % ||T1||/||T2|| : 3.9117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.578586 | | 3 3 | 1 1 | 13 | | 0.578586 | | 6 6 | 1 1 | 21 | | 0.329445 | | 7 7 | 1 1 | 23 | | 0.329445 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.209019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193769 Printed all double excitations greater than 0.049535 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= 1.332783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846846 23.043840 2 1.304406 35.494704 3 1.333240 36.279309 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= 1.333240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846845 23.043820 2 1.304396 35.494424 3 1.333238 36.279264 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 -197.760844066420958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9718 % Double Excitation Contribution (+/-): 0.1152 % / 2.9130 % ||T1||/||T2|| : 5.6589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.978230 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.140994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.8437 % Double Excitation Contribution (+/-): 1.1191 % / 55.0372 % ||T1||/||T2|| : 0.8836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | -0.152084 | | 2 2 | 1 1 | 11 | | 0.309828 | | 3 3 | 1 1 | 13 | | 0.309828 | | 5 5 | 1 1 | 15 | | 0.355084 | | 6 6 | 1 1 | 21 | | 0.192088 | | 7 7 | 1 1 | 23 | | 0.192088 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.710174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.132429 Printed all double excitations greater than 0.149875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2553 % Double Excitation Contribution (+/-): 0.3688 % / 6.3759 % ||T1||/||T2|| : 3.7184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.575800 | | 3 3 | 1 1 | 13 | | 0.575800 | | 6 6 | 1 1 | 21 | | 0.327598 | | 7 7 | 1 1 | 23 | | 0.327598 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.223779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.193138 Printed all double excitations greater than 0.051941 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= 1.304396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846930 23.046130 2 1.305087 35.513222 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= 1.305087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.846929 23.046102 2 1.305074 35.512871 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.789008496816678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9774 % Double Excitation Contribution (+/-): 0.1152 % / 2.9075 % ||T1||/||T2|| : 5.6642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.978257 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.140819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.5315 % Double Excitation Contribution (+/-): 1.1038 % / 54.3647 % ||T1||/||T2|| : 0.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | -0.151627 | | 2 2 | 1 1 | 11 | | 0.315301 | | 3 3 | 1 1 | 13 | | 0.315301 | | 5 5 | 1 1 | 15 | | 0.352099 | | 6 6 | 1 1 | 21 | | 0.195206 | | 7 7 | 1 1 | 23 | | 0.195206 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.705372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.133464 Printed all double excitations greater than 0.148954 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.846929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.848165 23.079741 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.848165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.848164 23.079718 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 -198.245918468259674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0565 % Double Excitation Contribution (+/-): 0.1151 % / 2.8284 % ||T1||/||T2|| : 5.7422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.978633 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.138381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.034313 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.144821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0792365639 2.1561365826 2 0.5704334720 15.5222843738 3 1.0269966904 27.9460015251 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.014845976285443 @@ 2 2 -198.523649068104902 @@ 2 3 -198.067085849730546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4172 % Double Excitation Contribution : 18.5828 % ||T1||/||T2|| : 2.0932 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 | 13 | | 0.899866 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.410164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.180463 Printed all double excitations greater than 0.086216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5658 % Double Excitation Contribution : 84.4342 % ||T1||/||T2|| : 0.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | 0.090184 | | 5 6 | 1 1 | 13 | | -0.381985 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.892908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.078907 Printed all double excitations greater than 0.183776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5749 % Double Excitation Contribution : 99.4251 % ||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 | 5 | | 0.020956 | | 1 2 | 2 1 | 6 | | 0.046537 | | 5 6 | 1 1 | 13 | | -0.039570 | | 5 6 | 3 1 | 15 | | -0.031332 | | 5 6 | 5 1 | 17 | | 0.017337 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.789878 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.587959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.015165 Printed all double excitations greater than 0.199424 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= 1.026997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079749 2.170078 2 0.574288 15.627163 3 1.029848 28.023598 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= 1.029848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079737 2.169756 2 0.574198 15.624730 3 1.029782 28.021784 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.064300883957429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6127 % Double Excitation Contribution : 18.3873 % ||T1||/||T2|| : 2.1068 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 | 13 | | 0.900949 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.407824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.180680 Printed all double excitations greater than 0.085761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5008 % Double Excitation Contribution : 84.4992 % ||T1||/||T2|| : 0.4283 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 | 6 | | 0.090570 | | 5 6 | 1 1 | 13 | | -0.380977 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.892930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.078742 Printed all double excitations greater than 0.183847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5803 % Double Excitation Contribution : 99.4197 % ||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 | 5 | | 0.021008 | | 1 2 | 2 1 | 6 | | 0.046823 | | 5 6 | 1 1 | 13 | | -0.039822 | | 5 6 | 3 1 | 15 | | -0.031407 | | 5 6 | 5 1 | 17 | | 0.017376 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.789275 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.588593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.015236 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= 0.574198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081518 2.218225 2 0.586774 15.966929 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= 0.586774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081472 2.216960 2 0.586471 15.958693 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= 0.586471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081473 2.216989 2 0.586479 15.958899 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 -198.507603787110611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2395 % Double Excitation Contribution : 17.7605 % ||T1||/||T2|| : 2.1519 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 | 13 | | 0.904412 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.400226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.181372 Printed all double excitations greater than 0.084286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2646 % Double Excitation Contribution : 84.7354 % ||T1||/||T2|| : 0.4244 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 | 6 | | 0.091835 | | 5 6 | 1 1 | 13 | | -0.377344 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.893200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.078140 Printed all double excitations greater than 0.184104 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083139 2.262320 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083134 2.262188 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 -199.010948672028036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7815 % Double Excitation Contribution : 17.2185 % ||T1||/||T2|| : 2.1926 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 | 13 | | 0.907396 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.393537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.181969 Printed all double excitations greater than 0.082990 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.106128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0522795885 1.4225999692 2 0.4921822532 13.3929603940 3 0.9842953930 26.7840401147 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.041802951634594 @@ 2 2 -198.601900286909967 @@ 2 3 -198.109787147153042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2257 % Double Excitation Contribution (+/-): 0.1122 % / 3.6621 % ||T1||/||T2|| : 5.0493 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 | 13 | | 0.977084 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.176572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.196189 Printed all double excitations greater than 0.038855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6668 % Double Excitation Contribution (+/-): 1.2413 % / 68.0919 % ||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 | 6 | | -0.161456 | | 5 6 | 1 1 | 13 | | 0.525822 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.806942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.110755 Printed all double excitations greater than 0.166533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6011 % Double Excitation Contribution (+/-): 0.3972 % / 98.0017 % ||T1||/||T2|| : 0.1276 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 | 5 | | -0.032791 | | 1 2 | 2 1 | 6 | | -0.065590 | | 5 6 | 1 1 | 13 | | 0.062634 | | 5 6 | 3 1 | 15 | | 0.066219 | | 5 6 | 5 1 | 17 | | -0.038510 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.882975 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.424921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.025307 Printed all double excitations greater than 0.198392 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= 0.984295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052647 1.432609 2 0.496337 13.506011 3 0.987549 26.872575 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= 0.987549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052639 1.432385 2 0.496229 13.503076 3 0.987464 26.870276 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 -198.106618049704565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2713 % Double Excitation Contribution (+/-): 0.1123 % / 3.6164 % ||T1||/||T2|| : 5.0812 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 | 13 | | 0.977315 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.175330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6188 % Double Excitation Contribution (+/-): 1.2473 % / 68.1339 % ||T1||/||T2|| : 0.6643 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 | 6 | | -0.162400 | | 5 6 | 1 1 | 13 | | 0.524934 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.806880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.110668 Printed all double excitations greater than 0.166591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6173 % Double Excitation Contribution (+/-): 0.3986 % / 97.9842 % ||T1||/||T2|| : 0.1282 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 | 5 | | -0.032817 | | 1 2 | 2 1 | 6 | | -0.066406 | | 5 6 | 1 1 | 13 | | 0.063026 | | 5 6 | 3 1 | 15 | | 0.066335 | | 5 6 | 5 1 | 17 | | -0.038560 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.881223 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.428167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.025434 Printed all double excitations greater than 0.198376 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= 0.496229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053980 1.468871 2 0.510249 13.884591 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= 0.510249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053947 1.467985 2 0.509899 13.875069 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= 0.509899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053948 1.467999 2 0.509908 13.875298 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 -198.584174712896413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4206 % Double Excitation Contribution (+/-): 0.1125 % / 3.4669 % ||T1||/||T2|| : 5.1901 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 | 13 | | 0.978073 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.171198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3815 % Double Excitation Contribution (+/-): 1.2667 % / 68.3517 % ||T1||/||T2|| : 0.6606 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 | 6 | | -0.165614 | | 5 6 | 1 1 | 13 | | 0.521187 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.807181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.110239 Printed all double excitations greater than 0.166875 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055017 1.497081 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055017 1.497076 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 -199.039066009226218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5277 % Double Excitation Contribution (+/-): 0.1127 % / 3.3596 % ||T1||/||T2|| : 5.2725 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 | 13 | | 0.978617 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.168169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.037268 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.144821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0792365639 2.1561365826 2 0.5704334720 15.5222843738 3 1.0269966904 27.9460015251 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.014845976285443 @@ 3 2 -198.523649068104902 @@ 3 3 -198.067085849730546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4172 % Double Excitation Contribution : 18.5828 % ||T1||/||T2|| : 2.0932 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 | 14 | | 0.899866 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.410164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.180463 Printed all double excitations greater than 0.086216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5658 % Double Excitation Contribution : 84.4342 % ||T1||/||T2|| : 0.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | 0.090184 | | 5 7 | 1 1 | 14 | | -0.381985 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.892908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.078907 Printed all double excitations greater than 0.183776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5749 % Double Excitation Contribution : 99.4251 % ||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 | 6 | | 0.020956 | | 1 3 | 2 1 | 7 | | 0.046537 | | 5 7 | 1 1 | 14 | | -0.039570 | | 5 7 | 3 1 | 16 | | -0.031332 | | 5 7 | 5 1 | 18 | | 0.017337 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.789878 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.587959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.015165 Printed all double excitations greater than 0.199424 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= 1.026997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079749 2.170078 2 0.574288 15.627163 3 1.029848 28.023598 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= 1.029848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079737 2.169756 2 0.574198 15.624730 3 1.029782 28.021784 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.064300883957401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6127 % Double Excitation Contribution : 18.3873 % ||T1||/||T2|| : 2.1068 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 | 14 | | 0.900949 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.407824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.180680 Printed all double excitations greater than 0.085761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5008 % Double Excitation Contribution : 84.4992 % ||T1||/||T2|| : 0.4283 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 | 7 | | 0.090570 | | 5 7 | 1 1 | 14 | | -0.380977 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.892930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.078742 Printed all double excitations greater than 0.183847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5803 % Double Excitation Contribution : 99.4197 % ||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 | 6 | | 0.021008 | | 1 3 | 2 1 | 7 | | 0.046823 | | 5 7 | 1 1 | 14 | | -0.039822 | | 5 7 | 3 1 | 16 | | -0.031407 | | 5 7 | 5 1 | 18 | | 0.017376 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.789275 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.588593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.015236 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= 0.574198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081518 2.218225 2 0.586774 15.966929 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= 0.586774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081472 2.216960 2 0.586471 15.958693 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= 0.586471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081473 2.216989 2 0.586479 15.958899 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 -198.507603787110611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2395 % Double Excitation Contribution : 17.7605 % ||T1||/||T2|| : 2.1519 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 | 14 | | 0.904412 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.400226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.181372 Printed all double excitations greater than 0.084286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2646 % Double Excitation Contribution : 84.7354 % ||T1||/||T2|| : 0.4244 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 | 7 | | 0.091835 | | 5 7 | 1 1 | 14 | | -0.377344 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.893200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.078140 Printed all double excitations greater than 0.184104 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083139 2.262320 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083134 2.262188 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 -199.010948672028036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7815 % Double Excitation Contribution : 17.2185 % ||T1||/||T2|| : 2.1926 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 | 14 | | 0.907396 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.393537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.181969 Printed all double excitations greater than 0.082990 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.106128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0522795885 1.4225999692 2 0.4921822532 13.3929603940 3 0.9842953930 26.7840401147 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.041802951634565 @@ 3 2 -198.601900286909967 @@ 3 3 -198.109787147153042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2257 % Double Excitation Contribution (+/-): 0.1122 % / 3.6621 % ||T1||/||T2|| : 5.0493 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 | 14 | | 0.977084 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.176572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.196189 Printed all double excitations greater than 0.038855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6668 % Double Excitation Contribution (+/-): 1.2413 % / 68.0919 % ||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 | 7 | | -0.161456 | | 5 7 | 1 1 | 14 | | 0.525822 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.806942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.110755 Printed all double excitations greater than 0.166533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6011 % Double Excitation Contribution (+/-): 0.3972 % / 98.0017 % ||T1||/||T2|| : 0.1276 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 | 6 | | -0.032791 | | 1 3 | 2 1 | 7 | | -0.065590 | | 5 7 | 1 1 | 14 | | 0.062634 | | 5 7 | 3 1 | 16 | | 0.066219 | | 5 7 | 5 1 | 18 | | -0.038510 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.882975 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.424921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.025307 Printed all double excitations greater than 0.198392 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= 0.984295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052647 1.432609 2 0.496337 13.506011 3 0.987549 26.872575 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= 0.987549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052639 1.432385 2 0.496229 13.503076 3 0.987464 26.870276 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 -198.106618049704565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2713 % Double Excitation Contribution (+/-): 0.1123 % / 3.6164 % ||T1||/||T2|| : 5.0812 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 | 14 | | 0.977315 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.175330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6188 % Double Excitation Contribution (+/-): 1.2473 % / 68.1339 % ||T1||/||T2|| : 0.6643 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 | 7 | | -0.162400 | | 5 7 | 1 1 | 14 | | 0.524934 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.806880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.110668 Printed all double excitations greater than 0.166591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6173 % Double Excitation Contribution (+/-): 0.3986 % / 97.9842 % ||T1||/||T2|| : 0.1282 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 | 6 | | -0.032817 | | 1 3 | 2 1 | 7 | | -0.066406 | | 5 7 | 1 1 | 14 | | 0.063026 | | 5 7 | 3 1 | 16 | | 0.066335 | | 5 7 | 5 1 | 18 | | -0.038560 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.881223 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.428167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.025434 Printed all double excitations greater than 0.198376 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= 0.496229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053980 1.468871 2 0.510249 13.884591 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= 0.510249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053947 1.467985 2 0.509899 13.875069 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= 0.509899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053948 1.467999 2 0.509908 13.875298 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 -198.584174712896413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4206 % Double Excitation Contribution (+/-): 0.1125 % / 3.4669 % ||T1||/||T2|| : 5.1901 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 | 14 | | 0.978073 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.171198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3815 % Double Excitation Contribution (+/-): 1.2667 % / 68.3517 % ||T1||/||T2|| : 0.6606 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 | 7 | | -0.165614 | | 5 7 | 1 1 | 14 | | 0.521187 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.807181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.110239 Printed all double excitations greater than 0.166875 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.053948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055017 1.497081 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055017 1.497076 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 -199.039066009226218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5277 % Double Excitation Contribution (+/-): 0.1127 % / 3.3596 % ||T1||/||T2|| : 5.2725 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 | 14 | | 0.978617 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.168169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.037268 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.465549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1445771750 3.9341450570 2 0.5203005397 14.1580978901 3 1.4577637223 39.6677687341 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.949505365136844 @@ 4 2 -198.573782000453917 @@ 4 3 -197.636318817869295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9341 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 | 5 | | -0.004463 | | 3 2 | 1 1 | 3 | | -0.004463 | | 6 7 | 1 1 | 10 | | 0.006292 | | 6 7 | 2 1 | 11 | | 0.003032 | | 7 6 | 1 1 | 8 | | 0.006292 | | 7 6 | 2 1 | 9 | | 0.003032 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.840394 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.532360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.002387 Printed all double excitations greater than 0.199986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0266 % Double Excitation Contribution : 99.9734 % ||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 | 5 | | 0.009065 | | 2 3 | 2 1 | 6 | | 0.003637 | | 3 2 | 1 1 | 3 | | 0.009065 | | 3 2 | 2 1 | 4 | | 0.003637 | | 6 7 | 1 1 | 10 | | 0.005677 | | 7 6 | 1 1 | 8 | | 0.005677 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.527423 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.835332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.003263 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1319 % Double Excitation Contribution : 8.8681 % ||T1||/||T2|| : 3.2057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.648686 | | 3 2 | 1 1 | 3 | | -0.648686 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.094723 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.094723 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.161209 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.161209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190926 Printed all double excitations greater than 0.059559 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= 1.457764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144834 3.941142 2 0.521087 14.179507 3 1.457784 39.668330 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.636298205204014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0143 % Double Excitation Contribution : 99.9857 % ||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 | 5 | | -0.004465 | | 3 2 | 1 1 | 3 | | -0.004465 | | 6 7 | 1 1 | 10 | | 0.006296 | | 6 7 | 2 1 | 11 | | 0.003031 | | 7 6 | 1 1 | 8 | | 0.006296 | | 7 6 | 2 1 | 9 | | 0.003031 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.840217 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.532639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.002388 Printed all double excitations greater than 0.199986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0267 % Double Excitation Contribution : 99.9733 % ||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 3 | 1 1 | 5 | | 0.009087 | | 2 3 | 2 1 | 6 | | 0.003638 | | 3 2 | 1 1 | 3 | | 0.009087 | | 3 2 | 2 1 | 4 | | 0.003638 | | 6 7 | 1 1 | 10 | | 0.005695 | | 7 6 | 1 1 | 8 | | 0.005695 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.527669 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.835124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.003271 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1415 % Double Excitation Contribution : 8.8585 % ||T1||/||T2|| : 3.2076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.648734 | | 3 2 | 1 1 | 3 | | -0.648734 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.094707 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.094707 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.161082 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.161082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190936 Printed all double excitations greater than 0.059527 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= 0.521087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169103 4.601520 2 0.588095 16.002889 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= 0.588095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167701 4.563384 2 0.584591 15.907535 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= 0.584591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167776 4.565406 2 0.584778 15.912618 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= 0.584778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167772 4.565299 2 0.584768 15.912345 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 -198.509314598119573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0154 % Double Excitation Contribution : 99.9846 % ||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 | 5 | | -0.004749 | | 3 2 | 1 1 | 3 | | -0.004749 | | 6 7 | 1 1 | 10 | | 0.006551 | | 6 7 | 2 1 | 11 | | 0.002981 | | 7 6 | 1 1 | 8 | | 0.006551 | | 7 6 | 2 1 | 9 | | 0.002981 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.827710 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.551748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.002484 Printed all double excitations greater than 0.199985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0382 % Double Excitation Contribution : 99.9618 % ||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 | 5 | | 0.010912 | | 3 2 | 1 1 | 3 | | 0.010912 | | 6 7 | 1 1 | 10 | | 0.007221 | | 7 6 | 1 1 | 8 | | 0.007221 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.543834 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.819945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.003909 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= 0.167772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175891 4.786231 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175745 4.782258 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175747 4.782329 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 -198.918335171118088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0158 % Double Excitation Contribution : 99.9842 % ||T1||/||T2|| : 0.0126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004833 | | 3 2 | 1 1 | 3 | | -0.004833 | | 6 7 | 1 1 | 10 | | 0.006633 | | 6 7 | 2 1 | 11 | | 0.002969 | | 7 6 | 1 1 | 8 | | 0.006633 | | 7 6 | 2 1 | 9 | | 0.002969 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.824515 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.556480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.002513 Printed all double excitations greater than 0.199984 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.412887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1360928749 3.7032755072 2 0.4354567094 11.8493798263 3 1.4037641948 38.1983668461 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.957989665238273 @@ 4 2 -198.658625830742466 @@ 4 3 -197.690318345297044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0554 % Double Excitation Contribution (+/-): 0.0366 % / 99.9079 % ||T1||/||T2|| : 0.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.007743 | | 3 2 | 1 1 | 3 | | -0.007743 | | 6 7 | 1 1 | 10 | | -0.013003 | | 6 7 | 2 1 | 11 | | -0.006388 | | 7 6 | 1 1 | 8 | | 0.013003 | | 7 6 | 2 1 | 9 | | 0.006388 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.879810 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.462964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.004709 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0930 % Double Excitation Contribution (+/-): 0.0610 % / 99.8460 % ||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 | 5 | | -0.017640 | | 2 3 | 2 1 | 6 | | -0.007313 | | 3 2 | 1 1 | 3 | | 0.017640 | | 3 2 | 2 1 | 4 | | 0.007313 | | 6 7 | 1 1 | 10 | | -0.009168 | | 7 6 | 1 1 | 8 | | 0.009168 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.457499 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.875495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.006100 Printed all double excitations greater than 0.199907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0386 % Double Excitation Contribution (+/-): 0.2424 % / 2.7190 % ||T1||/||T2|| : 5.7243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.634132 | | 3 2 | 1 1 | 3 | | 0.634132 | | 6 7 | 1 1 | 10 | | 0.287983 | | 7 6 | 1 1 | 8 | | 0.287983 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.080607 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.080607 | | 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.040085 | | 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.040085 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.062021 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.062021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034418 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= 1.403764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136424 3.712282 2 0.436353 11.873758 3 1.403782 38.198838 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.690301036326360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0555 % Double Excitation Contribution (+/-): 0.0366 % / 99.9079 % ||T1||/||T2|| : 0.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.007754 | | 3 2 | 1 1 | 3 | | -0.007754 | | 6 7 | 1 1 | 10 | | -0.013013 | | 6 7 | 2 1 | 11 | | -0.006385 | | 7 6 | 1 1 | 8 | | 0.013013 | | 7 6 | 2 1 | 9 | | 0.006385 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.879483 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.463582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.004713 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0935 % Double Excitation Contribution (+/-): 0.0610 % / 99.8455 % ||T1||/||T2|| : 0.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.017683 | | 2 3 | 2 1 | 6 | | -0.007315 | | 3 2 | 1 1 | 3 | | 0.017683 | | 3 2 | 2 1 | 4 | | 0.007315 | | 6 7 | 1 1 | 10 | | -0.009211 | | 7 6 | 1 1 | 8 | | 0.009211 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.458080 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.875131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.006115 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0403 % Double Excitation Contribution (+/-): 0.2421 % / 2.7176 % ||T1||/||T2|| : 5.7260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.634161 | | 3 2 | 1 1 | 3 | | 0.634161 | | 6 7 | 1 1 | 10 | | 0.287934 | | 7 6 | 1 1 | 8 | | 0.287934 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.080597 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.080597 | | 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.040081 | | 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.040081 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.061985 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.061985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.034407 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= 0.436353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162985 4.435058 2 0.503795 13.708962 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= 0.503795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161530 4.395464 2 0.500356 13.615367 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= 0.500356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161606 4.397511 2 0.500534 13.620224 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= 0.500534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161602 4.397405 2 0.500525 13.619970 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 -198.593557819799713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0603 % Double Excitation Contribution (+/-): 0.0354 % / 99.9043 % ||T1||/||T2|| : 0.0246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.008379 | | 3 2 | 1 1 | 3 | | -0.008379 | | 6 7 | 1 1 | 10 | | -0.013553 | | 6 7 | 2 1 | 11 | | -0.006232 | | 7 6 | 1 1 | 8 | | 0.013553 | | 7 6 | 2 1 | 9 | | 0.006232 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.859292 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.499823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.004911 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1341 % Double Excitation Contribution (+/-): 0.0619 % / 99.8040 % ||T1||/||T2|| : 0.0366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.021050 | | 2 3 | 2 1 | 6 | | -0.007426 | | 3 2 | 1 1 | 3 | | 0.021050 | | 3 2 | 2 1 | 4 | | 0.007426 | | 6 7 | 1 1 | 10 | | -0.012375 | | 7 6 | 1 1 | 8 | | 0.012375 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.491333 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.852109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.007325 Printed all double excitations greater than 0.199866 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168496 4.585000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168366 4.581463 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168368 4.581530 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 -198.925714399405877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0615 % Double Excitation Contribution (+/-): 0.0351 % / 99.9034 % ||T1||/||T2|| : 0.0248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.008528 | | 3 2 | 1 1 | 3 | | -0.008528 | | 6 7 | 1 1 | 10 | | -0.013689 | | 6 7 | 2 1 | 11 | | -0.006201 | | 7 6 | 1 1 | 8 | | 0.013689 | | 7 6 | 2 1 | 9 | | 0.006201 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.855186 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.506778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.004960 Printed all double excitations greater than 0.199938 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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= 0.799785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4794205758 13.0456974865 2 0.5548442893 15.0980811342 3 0.6284143443 17.1000241650 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.614661964330992 @@ 5 2 -198.539238250793005 @@ 5 3 -198.465668195870819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1579 % Double Excitation Contribution : 11.8421 % ||T1||/||T2|| : 2.7284 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 | | 0.918195 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.085041 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.114328 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.202098 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.202098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.187785 Printed all double excitations greater than 0.068825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0355 % Double Excitation Contribution : 99.9645 % ||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 | 22 | | 0.009868 | | 3 7 | 1 1 | 24 | | -0.009868 | | 6 2 | 1 1 | 13 | | 0.007769 | | 7 3 | 1 1 | 15 | | -0.007769 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695972 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.003769 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8102 % Double Excitation Contribution : 91.1898 % ||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 1 | 1 | | -0.135879 | | 5 1 | 1 2 | 7 | | -0.260379 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.650225 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.650225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.059364 Printed all double excitations greater than 0.190987 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= 0.628414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482493 13.129302 2 0.565016 15.374872 3 0.637012 17.333982 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= 0.637012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482350 13.125411 2 0.564532 15.361690 3 0.636602 17.322810 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= 0.636602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.482357 13.125589 2 0.564555 15.362325 3 0.636621 17.323347 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 -198.457461241693409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6330 % Double Excitation Contribution : 11.3670 % ||T1||/||T2|| : 2.7924 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 | | 0.920288 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.086428 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.115929 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.195274 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.195274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.188290 Printed all double excitations greater than 0.067430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0374 % Double Excitation Contribution : 99.9626 % ||T1||/||T2|| : 0.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.010179 | | 3 7 | 1 1 | 24 | | -0.010179 | | 6 2 | 1 1 | 13 | | 0.007970 | | 7 3 | 1 1 | 15 | | -0.007970 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695530 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.003869 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2435 % Double Excitation Contribution : 91.7565 % ||T1||/||T2|| : 0.2997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.138102 | | 5 1 | 1 2 | 7 | | -0.248354 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.652056 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.652056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.057423 Printed all double excitations greater than 0.191579 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= 0.564555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483536 13.157689 2 0.568535 15.470617 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= 0.568535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483473 13.155961 2 0.568319 15.464759 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= 0.568319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483476 13.156049 2 0.568331 15.465078 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 -198.525751349916902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8129 % Double Excitation Contribution : 11.1871 % ||T1||/||T2|| : 2.8176 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 | | 0.921075 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.086942 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.116534 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.192625 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.192625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.188481 Printed all double excitations greater than 0.066894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0382 % Double Excitation Contribution : 99.9618 % ||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 | 22 | | 0.010304 | | 3 7 | 1 1 | 24 | | -0.010304 | | 6 2 | 1 1 | 13 | | 0.008045 | | 7 3 | 1 1 | 15 | | -0.008045 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695357 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.003908 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= 0.483476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484791 13.191832 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484772 13.191323 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 -198.609310313862210 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 : 89.0004 % Double Excitation Contribution : 10.9996 % ||T1||/||T2|| : 2.8445 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 | | 0.921872 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.087547 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.117190 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.189796 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.189796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.188680 Printed all double excitations greater than 0.066331 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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= 0.965663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1150741530 3.1313269890 2 0.1770530008 4.8178572295 3 0.9571464373 26.0452794518 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.979008387174360 @@ 5 2 -198.917029539370418 @@ 5 3 -198.136936102796113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5313 % Double Excitation Contribution (+/-): 0.0862 % / 0.3825 % ||T1||/||T2|| : 14.5728 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 | | 0.993341 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014581 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014173 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.019382 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.019382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1396 % Double Excitation Contribution (+/-): 0.0354 % / 98.8251 % ||T1||/||T2|| : 0.1074 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 | | -0.103035 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.699563 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.021350 Printed all double excitations greater than 0.198857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8064 % Double Excitation Contribution (+/-): 0.0983 % / 6.0953 % ||T1||/||T2|| : 3.8918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.960938 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.227833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.193707 Printed all double excitations greater than 0.049774 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= 0.957146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115084 3.131601 2 0.177248 4.823166 3 0.957152 26.045426 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.136930709053473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5318 % Double Excitation Contribution (+/-): 0.0862 % / 0.3820 % ||T1||/||T2|| : 14.5801 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 | | 0.993344 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014581 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014173 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.019322 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.019322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1334 % Double Excitation Contribution (+/-): 0.0354 % / 98.8313 % ||T1||/||T2|| : 0.1071 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 | | -0.102736 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.699585 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.021292 Printed all double excitations greater than 0.198863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8064 % Double Excitation Contribution (+/-): 0.0983 % / 6.0953 % ||T1||/||T2|| : 3.8918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.960938 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.227833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.193707 Printed all double excitations greater than 0.049774 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= 0.177248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115921 3.154374 2 0.192556 5.239703 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= 0.192556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115909 3.154032 2 0.192297 5.232665 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= 0.192297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115909 3.154038 2 0.192301 5.232784 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 -198.901781257341582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5596 % Double Excitation Contribution (+/-): 0.0859 % / 0.3545 % ||T1||/||T2|| : 15.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.993465 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014536 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014093 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.015569 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.015569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199559 Printed all double excitations greater than 0.013273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7898 % Double Excitation Contribution (+/-): 0.0345 % / 99.1756 % ||T1||/||T2|| : 0.0892 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 | | -0.084214 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700809 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.017775 Printed all double excitations greater than 0.199209 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115976 3.155873 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 -198.978106328427799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5598 % Double Excitation Contribution (+/-): 0.0859 % / 0.3542 % ||T1||/||T2|| : 15.0396 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 | | 0.993466 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014534 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014087 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.015548 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.015548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199559 Printed all double excitations greater than 0.013269 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.129695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1180405255 3.2120460920 2 0.5270863521 14.3427492382 3 1.0163912915 27.6574139411 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.976042014631929 @@ 6 2 -198.566996188065758 @@ 6 3 -198.077691248624234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.0588 % Double Excitation Contribution : 30.9412 % ||T1||/||T2|| : 1.4940 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 | 5 | | 0.828860 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.540012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.166203 Printed all double excitations greater than 0.111250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3399 % Double Excitation Contribution : 72.6601 % ||T1||/||T2|| : 0.6134 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 | 5 | | -0.512501 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.827238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.104575 Printed all double excitations greater than 0.170482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5819 % Double Excitation Contribution : 99.4181 % ||T1||/||T2|| : 0.0765 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 | 14 | | 0.025404 | | 1 6 | 2 1 | 15 | | 0.052297 | | 1 6 | 3 1 | 16 | | -0.016565 | | 5 2 | 1 1 | 5 | | -0.034439 | | 5 2 | 3 1 | 7 | | -0.025540 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.685541 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.712901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.015257 Printed all double excitations greater than 0.199417 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= 1.016391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118847 3.233999 2 0.530540 14.436728 3 1.019008 27.728627 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= 1.019008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118829 3.233503 2 0.530461 14.434590 3 1.018949 27.727024 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.075133122906664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4415 % Double Excitation Contribution : 30.5585 % ||T1||/||T2|| : 1.5075 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 | 5 | | 0.831163 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.536488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.166663 Printed all double excitations greater than 0.110560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1537 % Double Excitation Contribution : 72.8463 % ||T1||/||T2|| : 0.6105 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 | 5 | | -0.510569 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.828064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.104218 Printed all double excitations greater than 0.170700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5877 % Double Excitation Contribution : 99.4123 % ||T1||/||T2|| : 0.0769 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 | 14 | | 0.025532 | | 1 6 | 2 1 | 15 | | 0.052564 | | 1 6 | 3 1 | 16 | | -0.016613 | | 5 2 | 1 1 | 5 | | -0.034713 | | 5 2 | 3 1 | 7 | | -0.025598 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.685780 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.712591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.015332 Printed all double excitations greater than 0.199411 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= 0.530461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121874 3.316363 2 0.542952 14.774472 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= 0.542952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121802 3.314413 2 0.542675 14.766940 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= 0.542675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121804 3.314456 2 0.542681 14.767112 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 -198.551401150740503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7855 % Double Excitation Contribution : 29.2145 % ||T1||/||T2|| : 1.5566 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 | 5 | | 0.839198 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.523916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.168268 Printed all double excitations greater than 0.108101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4579 % Double Excitation Contribution : 73.5421 % ||T1||/||T2|| : 0.5998 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 | 5 | | -0.503311 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.831255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.102874 Printed all double excitations greater than 0.171513 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123986 3.373828 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123976 3.373547 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 -198.970106967397101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6863 % Double Excitation Contribution : 28.3137 % ||T1||/||T2|| : 1.5912 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 | 5 | | 0.844540 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.515320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.169336 Printed all double excitations greater than 0.106421 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.148925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1118020621 3.0422888680 2 0.4316519465 11.7458469613 3 1.0321486456 28.0861933566 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.982280478015724 @@ 6 2 -198.662430593636742 @@ 6 3 -198.061933894561946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4426 % Double Excitation Contribution (+/-): 0.0863 % / 7.4711 % ||T1||/||T2|| : 3.4974 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 | 5 | | 0.958135 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.264219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.192294 Printed all double excitations greater than 0.054981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.7875 % Double Excitation Contribution (+/-): 0.8648 % / 48.3477 % ||T1||/||T2|| : 1.0159 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 | 15 | | 0.156550 | | 5 2 | 1 1 | 5 | | -0.691832 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.676527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.142531 Printed all double excitations greater than 0.140303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0083 % Double Excitation Contribution (+/-): 0.4480 % / 97.5437 % ||T1||/||T2|| : 0.1432 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 | 14 | | 0.055667 | | 1 6 | 2 1 | 15 | | 0.102138 | | 1 6 | 3 1 | 16 | | -0.030938 | | 5 2 | 1 1 | 5 | | -0.034334 | | 5 2 | 3 1 | 7 | | -0.052572 | | 5 2 | 5 1 | 9 | | 0.032330 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.652367 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.730634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.028343 Printed all double excitations greater than 0.197982 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= 1.032149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112424 3.059207 2 0.435644 11.854475 3 1.034905 28.161195 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= 1.034905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112414 3.058952 2 0.435556 11.852076 3 1.034843 28.159521 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.059239156435012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5967 % Double Excitation Contribution (+/-): 0.0864 % / 7.3169 % ||T1||/||T2|| : 3.5366 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 | 5 | | 0.958938 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.261319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.192454 Printed all double excitations greater than 0.054418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5174 % Double Excitation Contribution (+/-): 0.8711 % / 48.6115 % ||T1||/||T2|| : 1.0104 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 | 15 | | 0.157662 | | 5 2 | 1 1 | 5 | | -0.689550 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.678171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.142151 Printed all double excitations greater than 0.140688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0295 % Double Excitation Contribution (+/-): 0.4488 % / 97.5217 % ||T1||/||T2|| : 0.1439 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 | 14 | | 0.055905 | | 1 6 | 2 1 | 15 | | 0.102871 | | 1 6 | 3 1 | 16 | | -0.031063 | | 5 2 | 1 1 | 5 | | -0.034686 | | 5 2 | 3 1 | 7 | | -0.052653 | | 5 2 | 5 1 | 9 | | 0.032381 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.653227 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.729671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.028492 Printed all double excitations greater than 0.197960 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= 0.435556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115155 3.133537 2 0.452164 12.304013 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= 0.452164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115087 3.131674 2 0.451771 12.293317 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= 0.451771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115092 3.131807 2 0.451784 12.293667 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.642298562462656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1898 % Double Excitation Contribution (+/-): 0.0870 % / 6.7232 % ||T1||/||T2|| : 3.6992 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 | 5 | | 0.962015 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.249836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.193070 Printed all double excitations greater than 0.052193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3320 % Double Excitation Contribution (+/-): 0.8963 % / 49.7717 % ||T1||/||T2|| : 0.9867 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 | 15 | | 0.162207 | | 5 2 | 1 1 | 5 | | -0.679532 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.685469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.140474 Printed all double excitations greater than 0.142363 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116376 3.166757 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116376 3.166764 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 -198.977706087802346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4353 % Double Excitation Contribution (+/-): 0.0874 % / 6.4773 % ||T1||/||T2|| : 3.7727 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 | 5 | | 0.963285 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.244924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.193324 Printed all double excitations greater than 0.051243 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.129695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1180405255 3.2120460920 2 0.5270863521 14.3427492382 3 1.0163912915 27.6574139411 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.976042014631929 @@ 7 2 -198.566996188065758 @@ 7 3 -198.077691248624234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.0588 % Double Excitation Contribution : 30.9412 % ||T1||/||T2|| : 1.4940 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 | 6 | | 0.828860 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.540012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.166203 Printed all double excitations greater than 0.111250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3399 % Double Excitation Contribution : 72.6601 % ||T1||/||T2|| : 0.6134 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 | 6 | | -0.512501 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.827238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.104575 Printed all double excitations greater than 0.170482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5819 % Double Excitation Contribution : 99.4181 % ||T1||/||T2|| : 0.0765 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 | 15 | | 0.025404 | | 1 7 | 2 1 | 16 | | 0.052297 | | 1 7 | 3 1 | 17 | | -0.016565 | | 5 3 | 1 1 | 6 | | -0.034439 | | 5 3 | 3 1 | 8 | | -0.025540 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.685541 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.712901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.015257 Printed all double excitations greater than 0.199417 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= 1.016391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118847 3.233999 2 0.530540 14.436728 3 1.019008 27.728627 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= 1.019008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118829 3.233503 2 0.530461 14.434590 3 1.018949 27.727024 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.075133122906635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4415 % Double Excitation Contribution : 30.5585 % ||T1||/||T2|| : 1.5075 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 | 6 | | 0.831163 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.536488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.166663 Printed all double excitations greater than 0.110560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1537 % Double Excitation Contribution : 72.8463 % ||T1||/||T2|| : 0.6105 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 | 6 | | -0.510569 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.828064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.104218 Printed all double excitations greater than 0.170700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5877 % Double Excitation Contribution : 99.4123 % ||T1||/||T2|| : 0.0769 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 | 15 | | 0.025532 | | 1 7 | 2 1 | 16 | | 0.052564 | | 1 7 | 3 1 | 17 | | -0.016613 | | 5 3 | 1 1 | 6 | | -0.034713 | | 5 3 | 3 1 | 8 | | -0.025598 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.685780 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.712591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.015332 Printed all double excitations greater than 0.199411 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= 0.530461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121874 3.316363 2 0.542952 14.774472 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= 0.542952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121802 3.314413 2 0.542675 14.766940 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= 0.542675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121804 3.314456 2 0.542681 14.767112 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 -198.551401150740503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7855 % Double Excitation Contribution : 29.2145 % ||T1||/||T2|| : 1.5566 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 | 6 | | 0.839198 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.523916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.168268 Printed all double excitations greater than 0.108101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4579 % Double Excitation Contribution : 73.5421 % ||T1||/||T2|| : 0.5998 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 | 6 | | -0.503311 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.831255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.102874 Printed all double excitations greater than 0.171513 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123986 3.373828 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123976 3.373547 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 -198.970106967397101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6863 % Double Excitation Contribution : 28.3137 % ||T1||/||T2|| : 1.5912 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 | 6 | | 0.844540 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.515320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.169336 Printed all double excitations greater than 0.106421 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.148925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1118020621 3.0422888680 2 0.4316519465 11.7458469613 3 1.0321486456 28.0861933566 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.982280478015724 @@ 7 2 -198.662430593636742 @@ 7 3 -198.061933894561946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4426 % Double Excitation Contribution (+/-): 0.0863 % / 7.4711 % ||T1||/||T2|| : 3.4974 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 | 6 | | 0.958135 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.264219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.192294 Printed all double excitations greater than 0.054981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.7875 % Double Excitation Contribution (+/-): 0.8648 % / 48.3477 % ||T1||/||T2|| : 1.0159 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 | 16 | | 0.156550 | | 5 3 | 1 1 | 6 | | -0.691832 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.676527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.142531 Printed all double excitations greater than 0.140303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0083 % Double Excitation Contribution (+/-): 0.4480 % / 97.5437 % ||T1||/||T2|| : 0.1432 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 | 15 | | 0.055667 | | 1 7 | 2 1 | 16 | | 0.102138 | | 1 7 | 3 1 | 17 | | -0.030938 | | 5 3 | 1 1 | 6 | | -0.034334 | | 5 3 | 3 1 | 8 | | -0.052572 | | 5 3 | 5 1 | 10 | | 0.032330 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.652367 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.730634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.028343 Printed all double excitations greater than 0.197982 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= 1.032149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112424 3.059207 2 0.435644 11.854475 3 1.034905 28.161195 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= 1.034905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112414 3.058952 2 0.435556 11.852076 3 1.034843 28.159521 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.059239156435012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5967 % Double Excitation Contribution (+/-): 0.0864 % / 7.3169 % ||T1||/||T2|| : 3.5366 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 | 6 | | 0.958938 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.261319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.192454 Printed all double excitations greater than 0.054418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5174 % Double Excitation Contribution (+/-): 0.8711 % / 48.6115 % ||T1||/||T2|| : 1.0104 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 | 16 | | 0.157662 | | 5 3 | 1 1 | 6 | | -0.689550 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.678171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.142151 Printed all double excitations greater than 0.140688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0295 % Double Excitation Contribution (+/-): 0.4488 % / 97.5217 % ||T1||/||T2|| : 0.1439 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 | 15 | | 0.055905 | | 1 7 | 2 1 | 16 | | 0.102871 | | 1 7 | 3 1 | 17 | | -0.031063 | | 5 3 | 1 1 | 6 | | -0.034686 | | 5 3 | 3 1 | 8 | | -0.052653 | | 5 3 | 5 1 | 10 | | 0.032381 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.653227 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.729671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.028492 Printed all double excitations greater than 0.197960 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= 0.435556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115155 3.133537 2 0.452164 12.304013 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= 0.452164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115087 3.131674 2 0.451771 12.293317 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= 0.451771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115092 3.131807 2 0.451784 12.293667 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.642298562462656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1898 % Double Excitation Contribution (+/-): 0.0870 % / 6.7232 % ||T1||/||T2|| : 3.6992 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 | 6 | | 0.962015 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.249836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.193070 Printed all double excitations greater than 0.052193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3320 % Double Excitation Contribution (+/-): 0.8963 % / 49.7717 % ||T1||/||T2|| : 0.9867 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 | 16 | | 0.162207 | | 5 3 | 1 1 | 6 | | -0.679532 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.685469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.140474 Printed all double excitations greater than 0.142363 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116376 3.166757 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116376 3.166764 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 -198.977706087802346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4353 % Double Excitation Contribution (+/-): 0.0874 % / 6.4773 % ||T1||/||T2|| : 3.7727 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 | 6 | | 0.963285 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.244924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.193324 Printed all double excitations greater than 0.051243 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.401954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621174144 4.4114392507 2 0.5074262578 13.8077708590 3 1.3973327624 38.0233586667 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.931965125727288 @@ 8 2 -198.586656282350503 @@ 8 3 -197.696749777746788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0151 % Double Excitation Contribution : 99.9849 % ||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 | 10 | | 0.006273 | | 3 6 | 1 1 | 8 | | -0.006273 | | 6 3 | 1 1 | 5 | | -0.004980 | | 7 2 | 1 1 | 3 | | 0.004980 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703700 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.002459 Printed all double excitations greater than 0.199985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0271 % Double Excitation Contribution : 99.9729 % ||T1||/||T2|| : 0.0165 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 | 10 | | -0.008346 | | 3 6 | 1 1 | 8 | | -0.008346 | | 6 3 | 1 1 | 5 | | -0.006845 | | 7 2 | 1 1 | 3 | | -0.006845 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.698006 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.698006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003294 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8600 % Double Excitation Contribution : 6.1400 % ||T1||/||T2|| : 3.9098 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 | 10 | | -0.673141 | | 3 6 | 1 1 | 8 | | 0.673137 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.050969 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.128999 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.129000 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.050969 | | 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.053515 | | 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.053516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193763 Printed all double excitations greater than 0.049558 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= 1.397333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162249 4.415027 2 0.507884 13.820234 3 1.397338 38.023507 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 -197.696744310869860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0151 % Double Excitation Contribution : 99.9849 % ||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 | 10 | | 0.006276 | | 3 6 | 1 1 | 8 | | -0.006276 | | 6 3 | 1 1 | 5 | | -0.004981 | | 7 2 | 1 1 | 3 | | 0.004981 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703700 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.002459 Printed all double excitations greater than 0.199985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0272 % Double Excitation Contribution : 99.9728 % ||T1||/||T2|| : 0.0165 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 | 10 | | -0.008353 | | 3 6 | 1 1 | 8 | | -0.008353 | | 6 3 | 1 1 | 5 | | -0.006851 | | 7 2 | 1 1 | 3 | | -0.006851 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697988 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003297 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8630 % Double Excitation Contribution : 6.1370 % ||T1||/||T2|| : 3.9108 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 | 10 | | -0.673157 | | 3 6 | 1 1 | 8 | | 0.673153 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.050933 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.128962 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.128962 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.050933 | | 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.053513 | | 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.053513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193766 Printed all double excitations greater than 0.049546 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= 0.507884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183017 4.980156 2 0.571545 15.552536 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= 0.571545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181778 4.946419 2 0.568156 15.460322 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= 0.568156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181844 4.948237 2 0.568340 15.465321 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= 0.568340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181841 4.948139 2 0.568330 15.465048 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 -198.525752460550819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0163 % Double Excitation Contribution : 99.9837 % ||T1||/||T2|| : 0.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.006619 | | 3 6 | 1 1 | 8 | | -0.006619 | | 6 3 | 1 1 | 5 | | -0.005135 | | 7 2 | 1 1 | 3 | | 0.005135 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703698 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.002554 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0382 % Double Excitation Contribution : 99.9618 % ||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 | 10 | | -0.010304 | | 3 6 | 1 1 | 8 | | -0.010304 | | 6 3 | 1 1 | 5 | | -0.008042 | | 7 2 | 1 1 | 3 | | -0.008042 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.695358 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.695358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.003908 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= 0.181841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188917 5.140689 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188796 5.137403 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188798 5.137459 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 -198.905284384778042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0167 % Double Excitation Contribution : 99.9833 % ||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 | 10 | | 0.006720 | | 3 6 | 1 1 | 8 | | -0.006720 | | 6 3 | 1 1 | 5 | | -0.005192 | | 7 2 | 1 1 | 3 | | 0.005192 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703698 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.002585 Printed all double excitations greater than 0.199983 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.357856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1654702295 4.5026739901 2 0.4139798764 11.2649654723 3 1.3524855664 36.8030043859 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.928612310647992 @@ 8 2 -198.680102663726103 @@ 8 3 -197.741596973734772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0605 % Double Excitation Contribution (+/-): 0.0354 % / 99.9040 % ||T1||/||T2|| : 0.0246 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 | 10 | | 0.012535 | | 3 6 | 1 1 | 8 | | 0.012535 | | 6 3 | 1 1 | 5 | | -0.009946 | | 7 2 | 1 1 | 3 | | -0.009946 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703419 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.004921 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0908 % Double Excitation Contribution (+/-): 0.0627 % / 99.8465 % ||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 | 10 | | 0.014987 | | 2 7 | 2 1 | 11 | | 0.006294 | | 3 6 | 1 1 | 8 | | -0.014987 | | 3 6 | 2 1 | 9 | | -0.006294 | | 6 3 | 1 1 | 5 | | 0.012548 | | 7 2 | 1 1 | 3 | | -0.012548 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697829 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.006027 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0367 % Double Excitation Contribution (+/-): 0.3692 % / 1.5941 % ||T1||/||T2|| : 7.0664 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 | 10 | | 0.672725 | | 3 6 | 1 1 | 8 | | 0.672725 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.057357 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.057357 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033586 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.042657 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033586 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.042657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028024 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= 1.352486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165619 4.506725 2 0.414521 11.279699 3 1.352491 36.803142 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 -197.741591908728537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0606 % Double Excitation Contribution (+/-): 0.0354 % / 99.9040 % ||T1||/||T2|| : 0.0246 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 | 10 | | 0.012540 | | 3 6 | 1 1 | 8 | | 0.012540 | | 6 3 | 1 1 | 5 | | -0.009948 | | 7 2 | 1 1 | 3 | | -0.009948 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703419 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.004922 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0910 % Double Excitation Contribution (+/-): 0.0627 % / 99.8463 % ||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 | 10 | | 0.015009 | | 2 7 | 2 1 | 11 | | 0.006296 | | 3 6 | 1 1 | 8 | | -0.015009 | | 3 6 | 2 1 | 9 | | -0.006296 | | 6 3 | 1 1 | 5 | | 0.012562 | | 7 2 | 1 1 | 3 | | -0.012562 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697808 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.006034 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0376 % Double Excitation Contribution (+/-): 0.3689 % / 1.5935 % ||T1||/||T2|| : 7.0681 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 | 10 | | 0.672736 | | 3 6 | 1 1 | 8 | | 0.672736 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.057338 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.057338 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033573 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.042654 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033573 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.042654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028017 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= 0.414521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186782 5.082602 2 0.482010 13.116150 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= 0.482010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185518 5.048200 2 0.478440 13.019002 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= 0.478440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185586 5.050039 2 0.478632 13.024232 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= 0.478632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185582 5.049940 2 0.478621 13.023949 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 -198.615461209908460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0652 % Double Excitation Contribution (+/-): 0.0344 % / 99.9004 % ||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 | 10 | | 0.013205 | | 3 6 | 1 1 | 8 | | 0.013205 | | 6 3 | 1 1 | 5 | | -0.010257 | | 7 2 | 1 1 | 3 | | -0.010257 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703410 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.005108 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1307 % Double Excitation Contribution (+/-): 0.0632 % / 99.8061 % ||T1||/||T2|| : 0.0362 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 | 10 | | 0.018837 | | 3 6 | 1 1 | 8 | | -0.018837 | | 6 3 | 1 1 | 5 | | 0.014924 | | 7 2 | 1 1 | 3 | | -0.014924 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.694969 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.007230 Printed all double excitations greater than 0.199869 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190838 5.192972 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190749 5.190541 Converged root to diff. 0.000089 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.903333661362922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0664 % Double Excitation Contribution (+/-): 0.0342 % / 99.8994 % ||T1||/||T2|| : 0.0258 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 | 10 | | 0.013353 | | 3 6 | 1 1 | 8 | | 0.013353 | | 6 3 | 1 1 | 5 | | -0.010344 | | 7 2 | 1 1 | 3 | | -0.010344 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703408 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.005153 Printed all double excitations greater than 0.199934 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6433114619 Total MP2 energy: -199.0678613057 Total CC2 energy: -199.0773567858 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9308754 | 25.33041 | 204303.523 | 83.55 | | ^1Ag | 2 | 1.2332651 | 33.55885 | 270670.411 | 35.37 | | ^1Ag | 3 | 1.3108940 | 35.67124 | 287707.981 | 0.46 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8566328 | 23.31016 | 188009.165 | 98.66 | | ^3Ag | 2 | 1.3397024 | 36.45516 | 294030.695 | 98.94 | | ^3Ag | 3 | 1.4046425 | 38.22227 | 308283.387 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0990748 | 2.69596 | 21744.415 | 93.83 | | ^1B3u | 2 | 1.3511119 | 36.76563 | 296534.787 | 19.96 | | ^1B3u | 3 | 1.4604183 | 39.74000 | 320524.775 | 88.73 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0589291 | 1.60354 | 12933.436 | 98.51 | | ^3B3u | 2 | 1.3288123 | 36.15882 | 291640.593 | 50.79 | | ^3B3u | 3 | 1.4310537 | 38.94095 | 314079.982 | 96.51 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0990748 | 2.69596 | 21744.415 | 93.83 | | ^1B2u | 2 | 1.3511119 | 36.76563 | 296534.787 | 19.96 | | ^1B2u | 3 | 1.4604183 | 39.74000 | 320524.775 | 88.73 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0589291 | 1.60354 | 12933.436 | 98.51 | | ^3B2u | 2 | 1.3288123 | 36.15882 | 291640.593 | 50.79 | | ^3B2u | 3 | 1.4310537 | 38.94095 | 314079.982 | 96.51 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3108940 | 35.67124 | 287707.973 | 0.23 | | ^1B1g | 2 | 1.4383347 | 39.13908 | 315677.979 | 92.20 | | ^1B1g | 3 | 1.4390813 | 39.15939 | 315841.826 | 75.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3108794 | 35.67084 | 287704.780 | 0.96 | | ^3B1g | 2 | 1.4046433 | 38.22229 | 308283.575 | 97.79 | | ^3B1g | 3 | 1.4339572 | 39.01996 | 314717.223 | 92.79 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5088186 | 13.84566 | 111672.778 | 97.07 | | ^1B1u | 2 | 1.0547846 | 28.70215 | 231498.467 | 86.26 | | ^1B1u | 3 | 1.3731471 | 37.36523 | 301370.949 | 70.34 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1166319 | 3.17372 | 25597.752 | 99.63 | | ^3B1u | 2 | 0.9818482 | 26.71745 | 215490.777 | 98.59 | | ^3B1u | 3 | 1.2840681 | 34.94127 | 281820.380 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1670939 | 4.54686 | 36672.878 | 92.41 | | ^1B2g | 2 | 1.2840951 | 34.94201 | 281826.300 | 18.86 | | ^1B2g | 3 | 1.5237011 | 41.46202 | 334413.726 | 87.66 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1372496 | 3.73475 | 30122.809 | 98.30 | | ^3B2g | 2 | 1.2586676 | 34.25009 | 276245.605 | 46.70 | | ^3B2g | 3 | 1.4950973 | 40.68367 | 328135.925 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1670939 | 4.54686 | 36672.878 | 92.41 | | ^1B3g | 2 | 1.2840951 | 34.94201 | 281826.300 | 18.86 | | ^1B3g | 3 | 1.5237011 | 41.46202 | 334413.726 | 87.66 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1372496 | 3.73475 | 30122.809 | 98.30 | | ^3B3g | 2 | 1.2586676 | 34.25009 | 276245.605 | 46.70 | | ^3B3g | 3 | 1.4950973 | 40.68367 | 328135.925 | 98.31 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3680872 | 37.22755 | 300260.440 | 78.83 | | ^1Au | 2 | 1.3731474 | 37.36524 | 301371.027 | 70.34 | | ^1Au | 3 | 1.3924387 | 37.89018 | 305604.968 | 15.57 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3377182 | 36.40116 | 293595.214 | 97.13 | | ^3Au | 2 | 1.3683235 | 37.23398 | 300312.288 | 92.35 | | ^3Au | 3 | 1.3896978 | 37.81560 | 305003.404 | 9.82 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1464814337 2 ^1Ag -197.8440916383 3 ^1Ag -197.7664627560 1 ^3Ag -198.2207239934 2 ^3Ag -197.7376543512 3 ^3Ag -197.6727143109 1 ^1B3u -198.9782819398 2 ^1B3u -197.7262448715 3 ^1B3u -197.6169384420 1 ^3B3u -199.0184277163 2 ^3B3u -197.7485444593 3 ^3B3u -197.6463030765 1 ^1B2u -198.9782819398 2 ^1B2u -197.7262448715 3 ^1B2u -197.6169384420 1 ^3B2u -199.0184277163 2 ^3B2u -197.7485444593 3 ^3B2u -197.6463030765 1 ^1B1g -197.7664627935 2 ^1B1g -197.6390220673 3 ^1B1g -197.6382755252 1 ^3B1g -197.7664773423 2 ^3B1g -197.6727134529 3 ^3B1g -197.6433995925 1 ^1B1u -198.5685381654 2 ^1B1u -198.0225721516 3 ^1B1u -197.7042096920 1 ^3B1u -198.9607248467 2 ^3B1u -198.0955085531 3 ^3B1u -197.7932886396 1 ^1B2g -198.9102628583 2 ^1B2g -197.7932616671 3 ^1B2g -197.5536557223 1 ^3B2g -198.9401071657 2 ^3B2g -197.8186891838 3 ^3B2g -197.5822594903 1 ^1B3g -198.9102628583 2 ^1B3g -197.7932616671 3 ^1B3g -197.5536557223 1 ^3B3g -198.9401071657 2 ^3B3g -197.8186891838 3 ^3B3g -197.5822594903 1 ^1Au -197.7092695467 2 ^1Au -197.7042093391 3 ^1Au -197.6849180822 1 ^3Au -197.7396385489 2 ^3Au -197.7090333084 3 ^3Au -197.6876590098 Total SCF energy: -198.6433114619 Total RSTAR energy: -199.0773567858 Total CCSD energy: -199.0789852395 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2696277 | 7.33694 | 59176.434 | 0.04 | | ^1Ag | 2 | 0.2729299 | 7.42680 | 59901.184 | 0.08 | | ^1Ag | 3 | 0.6819108 | 18.55574 | 149662.112 | 17.33 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8482285 | 23.08147 | 186164.645 | 97.72 | | ^3Ag | 2 | 1.3349522 | 36.32590 | 292988.147 | 98.27 | | ^3Ag | 3 | 1.4128873 | 38.44662 | 310092.920 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0878738 | 2.39117 | 19286.072 | 87.20 | | ^1B3u | 2 | 0.6849751 | 18.63912 | 150334.660 | 12.25 | | ^1B3u | 3 | 1.1448212 | 31.15217 | 251259.199 | 0.74 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0551667 | 1.50116 | 12107.690 | 97.45 | | ^3B3u | 2 | 0.6127662 | 16.67422 | 134486.645 | 25.82 | | ^3B3u | 3 | 1.1061284 | 30.09929 | 242767.125 | 2.12 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0878738 | 2.39117 | 19286.072 | 87.20 | | ^1B2u | 2 | 0.6849751 | 18.63912 | 150334.660 | 12.25 | | ^1B2u | 3 | 1.1448212 | 31.15217 | 251259.199 | 0.74 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0551667 | 1.50116 | 12107.690 | 97.45 | | ^3B2u | 2 | 0.6127662 | 16.67422 | 134486.645 | 25.82 | | ^3B2u | 3 | 1.1061284 | 30.09929 | 242767.125 | 2.12 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2696270 | 7.33692 | 59176.293 | 0.02 | | ^1B1g | 2 | 0.7731629 | 21.03883 | 169689.645 | 0.09 | | ^1B1g | 3 | 1.4655494 | 39.87963 | 321650.907 | 95.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2646416 | 7.20126 | 58082.114 | 0.08 | | ^3B1g | 2 | 0.6878027 | 18.71606 | 150955.246 | 0.31 | | ^3B1g | 3 | 1.4128873 | 38.44662 | 310092.920 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5117357 | 13.92504 | 112313.005 | 93.12 | | ^1B1u | 2 | 0.7592107 | 20.65917 | 166627.478 | 0.09 | | ^1B1u | 3 | 0.7997853 | 21.76326 | 175532.577 | 6.14 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1075205 | 2.92578 | 23598.024 | 99.61 | | ^3B1u | 2 | 0.2834974 | 7.71436 | 62220.490 | 0.24 | | ^3B1u | 3 | 0.9656626 | 26.27702 | 211938.443 | 96.45 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1379050 | 3.75259 | 30266.650 | 80.10 | | ^1B2g | 2 | 0.6328611 | 17.22103 | 138896.946 | 20.06 | | ^1B2g | 3 | 1.1296955 | 30.74058 | 247939.494 | 0.78 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1237337 | 3.36697 | 27156.418 | 95.93 | | ^3B2g | 2 | 0.5487186 | 14.93139 | 120429.813 | 39.49 | | ^3B2g | 3 | 1.1489250 | 31.26384 | 252159.892 | 2.96 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1379050 | 3.75259 | 30266.650 | 80.10 | | ^1B3g | 2 | 0.6328611 | 17.22103 | 138896.946 | 20.06 | | ^1B3g | 3 | 1.1296955 | 30.74058 | 247939.494 | 0.78 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1237337 | 3.36697 | 27156.418 | 95.93 | | ^3B3g | 2 | 0.5487186 | 14.93139 | 120429.813 | 39.49 | | ^3B3g | 3 | 1.1489250 | 31.26384 | 252159.892 | 2.96 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2803625 | 7.62905 | 61532.455 | 0.02 | | ^1Au | 2 | 0.7592107 | 20.65917 | 166627.478 | 0.09 | | ^1Au | 3 | 1.4019542 | 38.14911 | 307693.375 | 95.76 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2821922 | 7.67884 | 61934.026 | 0.08 | | ^3Au | 2 | 0.6704882 | 18.24491 | 147155.140 | 0.31 | | ^3Au | 3 | 1.3578555 | 36.94913 | 298014.840 | 98.68 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8093575642 2 ^1Ag -198.8060553622 3 ^1Ag -198.3970744757 1 ^3Ag -198.2307566982 2 ^3Ag -197.7440330036 3 ^3Ag -197.6660979222 1 ^1B3u -198.9911114284 2 ^1B3u -198.3940101218 3 ^1B3u -197.9341640819 1 ^3B3u -199.0238185423 2 ^3B3u -198.4662189944 3 ^3B3u -197.9728568205 1 ^1B2u -198.9911114284 2 ^1B2u -198.3940101218 3 ^1B2u -197.9341640819 1 ^3B2u -199.0238185423 2 ^3B2u -198.4662189944 3 ^3B2u -197.9728568205 1 ^1B1g -198.8093582082 2 ^1B1g -198.3058223187 3 ^1B1g -197.6134358600 1 ^3B1g -198.8143436548 2 ^3B1g -198.3911825247 3 ^3B1g -197.6660979216 1 ^1B1u -198.5672495300 2 ^1B1u -198.3197745784 3 ^1B1u -198.2791999635 1 ^3B1u -198.9714647296 2 ^3B1u -198.7954878237 3 ^3B1u -198.1133226315 1 ^1B2g -198.9410802315 2 ^1B2g -198.4461241835 3 ^1B2g -197.9492897733 1 ^3B2g -198.9552514933 2 ^3B2g -198.5302666317 3 ^3B2g -197.9300602235 1 ^1B3g -198.9410802315 2 ^1B3g -198.4461241835 3 ^1B3g -197.9492897733 1 ^3B3g -198.9552514933 2 ^3B3g -198.5302666317 3 ^3B3g -197.9300602235 1 ^1Au -198.7986227429 2 ^1Au -198.3197745784 3 ^1Au -197.6770310538 1 ^3Au -198.7967930525 2 ^3Au -198.4084970814 3 ^3Au -197.7211297053 Total SCF energy: -198.6433114619 Total RSTAR energy: -199.0789852395 Total CC3 energy: -199.0940825401 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1757487 | 4.78236 | 38572.373 | 0.03 | | ^1Ag | 2 | 0.1806661 | 4.91617 | 39651.615 | 0.07 | | ^1Ag | 3 | 0.5834491 | 15.87646 | 128052.283 | 9.46 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8481641 | 23.07972 | 186150.495 | 97.06 | | ^3Ag | 2 | 1.3050740 | 35.51287 | 286430.642 | 44.53 | | ^3Ag | 3 | 1.3332385 | 36.27926 | 292612.020 | 93.26 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0831339 | 2.26219 | 18245.775 | 82.78 | | ^1B3u | 2 | 0.5864788 | 15.95890 | 128717.207 | 15.26 | | ^1B3u | 3 | 1.0297817 | 28.02178 | 226010.947 | 0.58 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0550165 | 1.49708 | 12074.733 | 96.53 | | ^3B3u | 2 | 0.5099078 | 13.87530 | 111911.831 | 30.38 | | ^3B3u | 3 | 0.9874645 | 26.87028 | 216723.403 | 1.62 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0831339 | 2.26219 | 18245.775 | 82.78 | | ^1B2u | 2 | 0.5864788 | 15.95890 | 128717.207 | 15.26 | | ^1B2u | 3 | 1.0297817 | 28.02178 | 226010.947 | 0.58 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0550165 | 1.49708 | 12074.733 | 96.53 | | ^3B2u | 2 | 0.5099078 | 13.87530 | 111911.831 | 30.38 | | ^3B2u | 3 | 0.9874645 | 26.87028 | 216723.403 | 1.62 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1757474 | 4.78233 | 38572.089 | 0.02 | | ^1B1g | 2 | 0.5847679 | 15.91235 | 128341.727 | 0.04 | | ^1B1g | 3 | 1.4577843 | 39.66833 | 319946.677 | 91.14 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1683681 | 4.58153 | 36952.535 | 0.06 | | ^3B1g | 2 | 0.5005247 | 13.61997 | 109852.477 | 0.13 | | ^3B1g | 3 | 1.4037815 | 38.19884 | 308094.425 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4847722 | 13.19132 | 106395.205 | 89.00 | | ^1B1u | 2 | 0.5683312 | 15.46508 | 124734.277 | 0.04 | | ^1B1u | 3 | 0.6366213 | 17.32335 | 139722.224 | 8.24 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1159762 | 3.15587 | 25453.836 | 99.56 | | ^3B1u | 2 | 0.1923013 | 5.23278 | 42205.253 | 0.79 | | ^3B1u | 3 | 0.9571518 | 26.04543 | 210070.543 | 93.81 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1239756 | 3.37355 | 27209.493 | 71.69 | | ^1B2g | 2 | 0.5426814 | 14.76711 | 119104.797 | 26.46 | | ^1B2g | 3 | 1.0189494 | 27.72702 | 223633.546 | 0.59 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1163765 | 3.16676 | 25541.679 | 93.44 | | ^3B2g | 2 | 0.4517840 | 12.29367 | 99155.121 | 49.33 | | ^3B2g | 3 | 1.0348434 | 28.15952 | 227121.868 | 2.03 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1239756 | 3.37355 | 27209.493 | 71.69 | | ^1B3g | 2 | 0.5426814 | 14.76711 | 119104.797 | 26.46 | | ^1B3g | 3 | 1.0189494 | 27.72702 | 223633.546 | 0.59 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1163765 | 3.16676 | 25541.679 | 93.44 | | ^3B3g | 2 | 0.4517840 | 12.29367 | 99155.121 | 49.33 | | ^3B3g | 3 | 1.0348434 | 28.15952 | 227121.868 | 2.03 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1887982 | 5.13746 | 41436.405 | 0.02 | | ^1Au | 2 | 0.5683301 | 15.46505 | 124734.034 | 0.04 | | ^1Au | 3 | 1.3973382 | 38.02351 | 306680.290 | 93.86 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1907489 | 5.19054 | 41864.539 | 0.07 | | ^3Au | 2 | 0.4786213 | 13.02395 | 105045.239 | 0.13 | | ^3Au | 3 | 1.3524906 | 36.80314 | 296837.380 | 98.04 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9183338741 2 ^1Ag -198.9134164894 3 ^1Ag -198.5106334023 1 ^3Ag -198.2459184683 2 ^3Ag -197.7890084968 3 ^3Ag -197.7608440664 1 ^1B3u -199.0109486720 2 ^1B3u -198.5076037871 3 ^1B3u -198.0643008840 1 ^3B3u -199.0390660092 2 ^3B3u -198.5841747129 3 ^3B3u -198.1066180497 1 ^1B2u -199.0109486720 2 ^1B2u -198.5076037871 3 ^1B2u -198.0643008840 1 ^3B2u -199.0390660092 2 ^3B2u -198.5841747129 3 ^3B2u -198.1066180497 1 ^1B1g -198.9183351711 2 ^1B1g -198.5093145981 3 ^1B1g -197.6362982052 1 ^3B1g -198.9257143994 2 ^3B1g -198.5935578198 3 ^3B1g -197.6903010363 1 ^1B1u -198.6093103139 2 ^1B1u -198.5257513499 3 ^1B1u -198.4574612417 1 ^3B1u -198.9781063284 2 ^3B1u -198.9017812573 3 ^3B1u -198.1369307091 1 ^1B2g -198.9701069674 2 ^1B2g -198.5514011507 3 ^1B2g -198.0751331229 1 ^3B2g -198.9777060878 2 ^3B2g -198.6422985625 3 ^3B2g -198.0592391564 1 ^1B3g -198.9701069674 2 ^1B3g -198.5514011507 3 ^1B3g -198.0751331229 1 ^3B3g -198.9777060878 2 ^3B3g -198.6422985625 3 ^3B3g -198.0592391564 1 ^1Au -198.9052843848 2 ^1Au -198.5257524606 3 ^1Au -197.6967443109 1 ^3Au -198.9033336614 2 ^3Au -198.6154612099 3 ^3Au -197.7415919087 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1519.726 318.139 Date and time (Linux) : Wed Oct 9 10:08:45 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 20 seconds Total wall time used in DALTON: 5 minutes 18 seconds Date and time (Linux) : Wed Oct 9 10:08:45 2019 Host name : nazare089.cluster