************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:47:54 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.400 ******************************************************************* *********** 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 1.20000000 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 1.2000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000 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: 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.321873 0.000000 1.000000 0.000000 IC 15.321873 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32984.15 MHz ( 1.100233 cm-1) @ Nuclear repulsion energy : 33.750000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.02 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.387861 -1.867184 -0.781618 Huckel EHT eigenvalues for symmetry : 2 -0.820906 Huckel EHT eigenvalues for symmetry : 3 -0.820906 Huckel EHT eigenvalues for symmetry : 5 -26.388667 -1.420117 -0.524952 Huckel EHT eigenvalues for symmetry : 6 -0.639094 Huckel EHT eigenvalues for symmetry : 7 -0.639094 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:47:54 2019 Host name : nazare077.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -198.536701932 2.22D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002544 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.676758305 4.07D-01 -1.40D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996524 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.683816645 1.05D-01 -7.06D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999696 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.684455908 3.14D-02 -6.39D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998583 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.684510585 4.46D-03 -5.47D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998814 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.684511716 3.89D-04 -1.13D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998789 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.684511726 3.43D-05 -1.01D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998790 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.684511726 2.75D-06 -7.97D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998790 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.684511726 3.73D-07 -4.55D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.684511726480 3.73D-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 -26.41610521 -1.85882363 -0.80193964 1.48467363 1.68687013 3.52620822 3.83113977 7.46895499 2 B3u -0.84409123 1.33300408 3.49156381 3 B2u -0.84409123 1.33300408 3.49156381 4 B1g 3.83113977 5 B1u -26.41574291 -1.45647996 0.23290090 1.31443663 2.22249944 3.95886019 5.32894053 8.13793126 6 B2g -0.63047452 1.49383219 4.39318951 7 B3g -0.63047452 1.49383219 4.39318951 8 Au 3.95886019 E(LUMO) : 0.23290090 au (symmetry 5) - E(HOMO) : -0.63047452 au (symmetry 7) ------------------------------------------ gap : 0.86337542 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.684511726480 @ Nuclear repulsion: 33.750000000000 @ Electronic energy: -232.434511726480 @ Final gradient norm: 0.000000372622 Date and time (Linux) : Wed Oct 9 09:47:54 2019 Host name : nazare077.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 0.7074 -0.0027 0.0017 -0.2887 -0.2453 0.0882 -0.0000 2 F :s 0.0025 0.6485 0.2037 -1.2881 -1.0397 0.5224 -0.0000 3 F :s -0.0005 -0.0474 0.0877 1.7100 1.1583 -0.3377 0.0000 4 F :pz -0.0013 -0.1475 0.6601 -0.5829 0.7743 -0.3337 -0.0000 5 F :pz 0.0010 0.0289 -0.0281 0.7549 -0.9210 0.2900 0.0000 6 F :dxx -0.0004 -0.0026 0.0036 -0.0768 -0.0313 0.1553 -0.3520 7 F :dyy -0.0004 -0.0026 0.0036 -0.0768 -0.0313 0.1553 0.3520 8 F :dzz -0.0006 0.0135 -0.0242 -0.0698 -0.1570 -0.3966 -0.0000 Orbital 8 1 F :s 0.3713 2 F :s 2.7879 3 F :s -0.8578 4 F :pz 0.0434 5 F :pz -0.0545 6 F :dxx -0.5948 7 F :dyy -0.5948 8 F :dzz -0.5010 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6762 -0.9575 -0.0059 2 F :px -0.0183 1.0716 0.0699 3 F :dxz -0.0173 -0.0023 0.6844 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6762 -0.9575 -0.0059 2 F :py -0.0183 1.0716 0.0699 3 F :dyz -0.0173 -0.0023 0.6844 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7040 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 0.0019 0.0007 0.0373 0.5413 0.0000 -0.2243 2 F :s 0.0024 0.7287 -0.2832 0.2973 2.0991 0.0000 -0.6919 3 F :s -0.0017 0.0375 -0.3228 0.2613 -3.7475 -0.0000 1.7413 4 F :pz -0.0010 0.1169 0.7241 0.8920 -0.1749 -0.0000 -0.0421 5 F :pz 0.0015 -0.0302 0.3597 -1.6057 1.3000 0.0000 -0.8432 6 F :dxx -0.0003 0.0005 -0.0015 0.0092 0.0855 0.3551 -0.2930 7 F :dyy -0.0003 0.0005 -0.0015 0.0092 0.0855 -0.3551 -0.2930 8 F :dzz -0.0005 -0.0043 0.0100 0.0302 0.1323 0.0000 0.4481 Orbital 8 1 F :s 0.3063 2 F :s 2.6224 3 F :s -0.0310 4 F :pz 0.0585 5 F :pz -0.4352 6 F :dxx -0.6090 7 F :dyy -0.6090 8 F :dzz -0.6072 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7525 -0.9127 0.0849 2 F :px 0.0182 1.3712 -0.2187 3 F :dxz 0.0003 0.0279 0.7422 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7525 -0.9127 0.0849 2 F :py 0.0182 1.3712 -0.2187 3 F :dyz 0.0003 0.0279 0.7422 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7103 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:47:54 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -199.0748966173719339 Iter. 1: Coupled cluster CC2 energy : -199.0749046365614561 Iter. 2: Coupled cluster CC2 energy : -199.0779440597087842 Iter. 3: Coupled cluster CC2 energy : -199.0782759605620527 Iter. 4: Coupled cluster CC2 energy : -199.0782703913207570 Iter. 5: Coupled cluster CC2 energy : -199.0782700179952940 Iter. 6: Coupled cluster CC2 energy : -199.0782708778866379 Iter. 7: Coupled cluster CC2 energy : -199.0782708872763465 CC2 energy converged to within 0.10D-07 is -199.078270887276 Final 2-norm of the CC vector function: 4.68620449D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6845117265 Total MP2 energy: -199.0748966174 Total CC2 energy: -199.0782708873 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.818 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0920818045 29.7170575698 2 1.5569091095 42.3656519575 3 1.5902233543 43.2721786738 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.986189082817134 @@ 1 2 -197.521361777818271 @@ 1 3 -197.488047532967357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1004 % Double Excitation Contribution : 5.8996 % ||T1||/||T2|| : 3.9938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.963082 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.098473 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.138196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194011 Printed all double excitations greater than 0.048578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0945 % Double Excitation Contribution : 1.9055 % ||T1||/||T2|| : 7.1750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.319407 | | 3 3 | 1 1 | 18 | | -0.319407 | | 6 6 | 1 1 | 32 | | 0.623243 | | 7 7 | 1 1 | 34 | | -0.623243 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.054751 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.054751 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.041819 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.041819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198085 Printed all double excitations greater than 0.027608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1299 % Double Excitation Contribution : 7.8701 % ||T1||/||T2|| : 3.4214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.471148 | | 3 3 | 1 1 | 18 | | 0.471148 | | 6 6 | 1 1 | 32 | | -0.487706 | | 7 7 | 1 1 | 34 | | -0.487706 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.090436 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.090436 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | 0.116971 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.116971 | | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.083037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.191969 Printed all double excitations greater than 0.056107 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9913864184 26.9769967325 2 1.3988257499 38.0639849232 3 1.4822500328 40.3340751383 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.086884468845312 @@ 1 2 -197.679445137381578 @@ 1 3 -197.596020854454764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0421 % Double Excitation Contribution (+/-): 0.2145 % / 0.7434 % ||T1||/||T2|| : 10.1684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.984213 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.038816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8154 % Double Excitation Contribution (+/-): 0.0648 % / 0.1197 % ||T1||/||T2|| : 23.2553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.468944 | | 3 3 | 1 1 | 18 | | -0.468944 | | 6 6 | 1 1 | 32 | | -0.506887 | | 7 7 | 1 1 | 34 | | -0.506887 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.008695 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | 0.008695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199815 Printed all double excitations greater than 0.008592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7623 % Double Excitation Contribution (+/-): 0.0581 % / 0.1797 % ||T1||/||T2|| : 20.4864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.457157 | | 3 3 | 1 1 | 18 | | -0.457157 | | 6 6 | 1 1 | 32 | | 0.538226 | | 7 7 | 1 1 | 34 | | -0.538226 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.009852 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.010486 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | 0.010486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.199762 Printed all double excitations greater than 0.009751 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2700874454 7.3494532460 2 1.3577428223 36.9460615954 3 1.6620099608 45.2255916039 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.808183441915673 @@ 2 2 -197.720528064996671 @@ 2 3 -197.416260926484796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9333 % Double Excitation Contribution : 3.0667 % ||T1||/||T2|| : 5.6221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.978910 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038265 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.108984 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.043110 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.041570 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.036279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3792 % Double Excitation Contribution : 4.6208 % ||T1||/||T2|| : 4.5433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.966882 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.047513 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.090799 | | 5 5 2 1 | 3 1 1 3 | 9 13 | 1389 | -0.043174 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.086504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195325 Printed all double excitations greater than 0.042992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5153 % Double Excitation Contribution : 2.4847 % ||T1||/||T2|| : 6.2647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.985883 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 2 2 2 | 16 8 | 1281 | -0.032051 | | 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | 0.085403 | | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | -0.063384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197500 Printed all double excitations greater than 0.031526 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2126599890 5.7867726655 2 1.3288575975 36.1600546472 3 1.6374696638 44.5578161528 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.865610898322217 @@ 2 2 -197.749413289729574 @@ 2 3 -197.440801223513233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1160 % Double Excitation Contribution (+/-): 0.2195 % / 0.6645 % ||T1||/||T2|| : 10.5889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.988754 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.020472 | | 8 4 5 2 | 1 1 2 1 | 9 7 | (+) 892 | 0.019178 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.046786 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.026271 | | 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.020411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5159 % Double Excitation Contribution (+/-): 0.4859 % / 0.9982 % ||T1||/||T2|| : 8.1475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.969319 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.044014 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.042195 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.038906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1548 % Double Excitation Contribution (+/-): 0.2398 % / 0.6054 % ||T1||/||T2|| : 10.8314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.967384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.022604 | | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.019444 | | 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | 0.035402 | | 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.027662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018387 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2700874454 7.3494532460 2 1.3577428223 36.9460615954 3 1.6620099608 45.2255916039 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.808183441915673 @@ 3 2 -197.720528064996671 @@ 3 3 -197.416260926484796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9333 % Double Excitation Contribution : 3.0667 % ||T1||/||T2|| : 5.6221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.978910 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038265 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.108984 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.036279 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.041570 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.043110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3792 % Double Excitation Contribution : 4.6208 % ||T1||/||T2|| : 4.5433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.966882 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.047513 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.090799 | | 7 5 1 1 | 1 3 1 3 | 1 15 | 1427 | -0.043174 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.086504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195325 Printed all double excitations greater than 0.042992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5153 % Double Excitation Contribution : 2.4847 % ||T1||/||T2|| : 6.2647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.985883 | +-----------------------------------------------------------------------------+ | 4 5 6 1 | 1 2 1 2 | 18 8 | 1283 | -0.032051 | | 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | 0.085403 | | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | -0.063384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197500 Printed all double excitations greater than 0.031526 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2126599890 5.7867726655 2 1.3288575975 36.1600546472 3 1.6374696638 44.5578161528 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.865610898322217 @@ 3 2 -197.749413289729546 @@ 3 3 -197.440801223513233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1160 % Double Excitation Contribution (+/-): 0.2195 % / 0.6645 % ||T1||/||T2|| : 10.5889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.988754 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.020472 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 937 | 0.019178 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.046786 | | 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.020411 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.026271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5159 % Double Excitation Contribution (+/-): 0.4859 % / 0.9982 % ||T1||/||T2|| : 8.1475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.969319 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.044014 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.042195 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.038906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1548 % Double Excitation Contribution (+/-): 0.2398 % / 0.6054 % ||T1||/||T2|| : 10.8314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.967384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.022604 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.019444 | | 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | 0.035402 | | 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.027662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018387 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.421 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.5425173539 41.9740323673 2 1.5569096102 42.3656655839 3 1.5971362639 43.4602885124 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.535753533383030 @@ 4 2 -197.521361277056087 @@ 4 3 -197.481134623386311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 41.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0260 % Double Excitation Contribution : 0.9740 % ||T1||/||T2|| : 10.0829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.393966 | | 3 2 | 1 1 | 4 | | 0.393966 | | 6 7 | 1 1 | 12 | | -0.583018 | | 7 6 | 1 1 | 10 | | 0.583018 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.031386 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.031386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4070 % Double Excitation Contribution : 2.5930 % ||T1||/||T2|| : 6.1291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.318306 | | 3 2 | 1 1 | 4 | | 0.318306 | | 6 7 | 1 1 | 12 | | 0.621045 | | 7 6 | 1 1 | 10 | | 0.621045 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.109116 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.041667 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.041667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3924 % Double Excitation Contribution : 7.6076 % ||T1||/||T2|| : 3.4849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.616013 | | 3 2 | 1 1 | 4 | | -0.616013 | | 6 7 | 1 1 | 12 | | 0.287165 | | 7 6 | 1 1 | 10 | | 0.287165 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.067358 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.081084 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.081084 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.115500 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.115500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.192242 Printed all double excitations greater than 0.055164 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4822508889 40.3340984343 2 1.5417884000 41.9541965237 3 1.5940809631 43.3771495492 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.596019998342911 @@ 4 2 -197.536482487244541 @@ 4 3 -197.484189924158926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 40.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7623 % Double Excitation Contribution (+/-): 0.0580 % / 0.1796 % ||T1||/||T2|| : 20.4874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.457155 | | 3 2 | 1 1 | 4 | | 0.457155 | | 6 7 | 1 1 | 12 | | 0.538228 | | 7 6 | 1 1 | 10 | | 0.538228 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.010484 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.010484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.199762 Printed all double excitations greater than 0.009750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4109 % Double Excitation Contribution (+/-): 0.0972 % / 0.4919 % ||T1||/||T2|| : 12.9907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.390528 | | 3 2 | 1 1 | 4 | | -0.390528 | | 6 7 | 1 1 | 12 | | 0.586966 | | 7 6 | 1 1 | 10 | | -0.586966 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.047273 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.016030 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.016030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6246 % Double Excitation Contribution (+/-): 1.3870 % / 1.9884 % ||T1||/||T2|| : 5.3503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.532737 | | 3 2 | 1 1 | 4 | | -0.532737 | | 6 7 | 1 1 | 12 | | 0.446359 | | 7 6 | 1 1 | 10 | | 0.446359 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.055927 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.055927 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.043222 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.045838 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.043222 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.045838 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.059911 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.059911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.196596 Printed all double excitations greater than 0.036745 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7034429121 19.1416553518 2 1.3912251767 37.8571628053 3 1.4105263582 38.3823746706 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.374827975145251 @@ 5 2 -197.687045710591377 @@ 5 3 -197.667744529100105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2654 % Double Excitation Contribution : 2.7346 % ||T1||/||T2|| : 5.9640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.956565 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.100418 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.035188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197246 Printed all double excitations greater than 0.033073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7879 % Double Excitation Contribution : 3.2121 % ||T1||/||T2|| : 5.4893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.693490 | | 3 7 | 1 1 | 35 | | -0.693490 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.069983 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.069983 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.049926 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.049926 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045936 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.045936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0106 % Double Excitation Contribution : 7.9894 % ||T1||/||T2|| : 3.3936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.371136 | | 3 7 | 1 1 | 35 | | -0.371136 | | 5 1 | 1 2 | 7 | | 0.789179 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.164315 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.103535 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.103535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.191844 Printed all double excitations greater than 0.056531 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4183966387 11.3851516866 2 1.2673281954 34.4857544447 3 1.3435104516 36.5587790880 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.659874248620156 @@ 5 2 -197.810942691892478 @@ 5 3 -197.734760435696415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5840 % Double Excitation Contribution (+/-): 0.1125 % / 0.3035 % ||T1||/||T2|| : 15.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.988940 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.013955 | | 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.013545 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2714 % Double Excitation Contribution (+/-): 0.2531 % / 0.4755 % ||T1||/||T2|| : 11.6725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.599597 | | 3 7 | 1 1 | 35 | | -0.599597 | | 5 1 | 1 2 | 7 | | -0.423438 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.025834 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.025834 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.017232 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | 0.021467 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | 0.021467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9699 % Double Excitation Contribution (+/-): 0.3985 % / 0.6316 % ||T1||/||T2|| : 9.8019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.693550 | | 3 7 | 1 1 | 35 | | 0.693550 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.031704 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.031704 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.020946 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.020946 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | 0.029685 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.029685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020299 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.316 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4643757732 12.6363075818 2 1.5199164890 41.3590315486 3 1.5783864315 42.9500796184 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.613895114095072 @@ 6 2 -197.558354398301333 @@ 6 3 -197.499884455809507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6677 % Double Excitation Contribution : 4.3323 % ||T1||/||T2|| : 4.6992 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 | 7 | | 0.972866 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.048111 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.143689 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.042599 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056848 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.049047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5134 % Double Excitation Contribution : 2.4866 % ||T1||/||T2|| : 6.2622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.759563 | | 5 2 | 2 1 | 8 | | -0.608678 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.075616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9698 % Double Excitation Contribution : 9.0302 % ||T1||/||T2|| : 3.1740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.594838 | | 5 2 | 2 1 | 8 | | -0.740401 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.175691 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | -0.138788 | | 2 5 6 6 | 2 5 1 1 | 34 21 | 754 | 0.063409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190756 Printed all double excitations greater than 0.060101 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4199897835 11.4285033636 2 1.4638713191 39.8339648977 3 1.5747781231 42.8518925530 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.658281103755769 @@ 6 2 -197.614399568186570 @@ 6 3 -197.503492764180493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9293 % Double Excitation Contribution (+/-): 0.2253 % / 0.8454 % ||T1||/||T2|| : 9.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.988042 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.058641 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.028139 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024042 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.8340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3550 % Double Excitation Contribution (+/-): 0.1632 % / 0.4818 % ||T1||/||T2|| : 12.4112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.797521 | | 5 2 | 2 1 | 8 | | -0.576068 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.023262 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.018170 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.021165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5349 % Double Excitation Contribution (+/-): 1.2775 % / 2.1876 % ||T1||/||T2|| : 5.2782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.562409 | | 1 6 | 2 1 | 19 | | 0.214324 | | 5 2 | 2 1 | 8 | | 0.771631 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.076657 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.083142 | | 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | 0.068349 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.051452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196504 Printed all double excitations greater than 0.037230 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.317 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4643757732 12.6363075818 2 1.5199164890 41.3590315486 3 1.5783864315 42.9500796184 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.613895114095044 @@ 7 2 -197.558354398301333 @@ 7 3 -197.499884455809479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6677 % Double Excitation Contribution : 4.3323 % ||T1||/||T2|| : 4.6992 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 | 8 | | 0.972866 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.048111 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.143689 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.042599 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056848 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.049047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5134 % Double Excitation Contribution : 2.4866 % ||T1||/||T2|| : 6.2622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.759563 | | 5 3 | 2 1 | 9 | | -0.608678 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.075616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9698 % Double Excitation Contribution : 9.0302 % ||T1||/||T2|| : 3.1740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.594838 | | 5 3 | 2 1 | 9 | | -0.740401 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.175691 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | -0.138788 | | 5 5 1 7 | 3 6 2 1 | 9 23 | 801 | 0.063409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190756 Printed all double excitations greater than 0.060101 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4199897835 11.4285033636 2 1.4638713191 39.8339648977 3 1.5747781231 42.8518925530 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.658281103755769 @@ 7 2 -197.614399568186570 @@ 7 3 -197.503492764180493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9293 % Double Excitation Contribution (+/-): 0.2253 % / 0.8454 % ||T1||/||T2|| : 9.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.988042 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.058641 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.028139 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022258 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.8340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3550 % Double Excitation Contribution (+/-): 0.1632 % / 0.4818 % ||T1||/||T2|| : 12.4112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.797521 | | 5 3 | 2 1 | 9 | | -0.576068 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.023262 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.018170 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.021165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5349 % Double Excitation Contribution (+/-): 1.2775 % / 2.1876 % ||T1||/||T2|| : 5.2782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.562409 | | 1 7 | 2 1 | 20 | | 0.214324 | | 5 3 | 2 1 | 9 | | 0.771631 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.076657 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.083142 | | 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | 0.068349 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.051452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196504 Printed all double excitations greater than 0.037230 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.637 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3837687694 37.6542636422 2 1.3912253783 37.8571682920 3 1.7571799801 47.8152995647 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.694502117866165 @@ 8 2 -197.687045508962086 @@ 8 3 -197.321090907170515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9873 % Double Excitation Contribution : 3.0127 % ||T1||/||T2|| : 5.6739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.693030 | | 3 6 | 1 1 | 10 | | 0.693049 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.068617 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.068614 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.048218 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.048216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7879 % Double Excitation Contribution : 3.2121 % ||T1||/||T2|| : 5.4893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.693500 | | 3 6 | 1 1 | 10 | | 0.693480 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.069982 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.069982 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.049925 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.049927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0266 % Double Excitation Contribution : 5.9734 % ||T1||/||T2|| : 3.9675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.685163 | | 7 2 | 1 1 | 4 | | 0.685049 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.070970 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.070983 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.098500 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.098515 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.057570 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.057579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048881 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3435097717 36.5587605867 2 1.3840168662 37.6610146983 3 1.7339312271 47.1826688149 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.734761115608563 @@ 8 2 -197.694254021111135 @@ 8 3 -197.344339660152684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9699 % Double Excitation Contribution (+/-): 0.3986 % / 0.6316 % ||T1||/||T2|| : 9.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.693549 | | 3 6 | 1 1 | 10 | | 0.693551 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.031705 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.031705 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.020946 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.020946 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.029686 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.029686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7244 % Double Excitation Contribution (+/-): 0.4921 % / 0.7835 % ||T1||/||T2|| : 8.7975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.699215 | | 3 6 | 1 1 | 10 | | 0.699213 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.034618 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.034618 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.023142 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.024325 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.023143 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.024325 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.032467 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.032467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.1827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3624 % Double Excitation Contribution (+/-): 1.0098 % / 1.6278 % ||T1||/||T2|| : 6.0756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.693156 | | 7 2 | 1 1 | 4 | | 0.693161 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.038751 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.038752 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.047354 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.051588 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.047354 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.051588 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.037198 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.037199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197345 Printed all double excitations greater than 0.032481 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.0782708872763465 Iter. 1: Coupled cluster CCSD energy : -199.0750655589732219 Iter. 2: Coupled cluster CCSD energy : -199.0814432654170218 Iter. 3: Coupled cluster CCSD energy : -199.0820202376981456 Iter. 4: Coupled cluster CCSD energy : -199.0821322042114332 Iter. 5: Coupled cluster CCSD energy : -199.0821329949928042 Iter. 6: Coupled cluster CCSD energy : -199.0821129954827597 Iter. 7: Coupled cluster CCSD energy : -199.0821137991888463 Iter. 8: Coupled cluster CCSD energy : -199.0821133225439041 Iter. 9: Coupled cluster CCSD energy : -199.0821133290278340 CCSD energy converged to within 0.10D-07 is -199.082113329028 Final 2-norm of the CC vector function: 3.34887554D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6845117265 Total RSTAR energy: -199.0782708873 Total CCSD energy: -199.0821133290 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6647484159 18.0887245488 2 0.6744073195 18.3515566856 3 1.0332372048 28.1158145597 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.417364913099135 @@ 1 2 -198.407706009503727 @@ 1 3 -198.048876124231271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1533 % Double Excitation Contribution : 99.8467 % ||T1||/||T2|| : 0.0392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.007869 | | 3 3 | 1 1 | 18 | | -0.007869 | | 6 6 | 1 1 | 32 | | -0.024720 | | 6 6 | 2 1 | 33 | | -0.009085 | | 7 7 | 1 1 | 34 | | 0.024720 | | 7 7 | 2 1 | 35 | | 0.009085 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.636756 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.636756 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.274786 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.274786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.007832 Printed all double excitations greater than 0.199847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3056 % Double Excitation Contribution : 98.6944 % ||T1||/||T2|| : 0.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.106306 | | 6 6 | 1 1 | 32 | | 0.024977 | | 7 7 | 1 1 | 34 | | 0.024977 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.625975 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.625975 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.286059 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.286059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.022853 Printed all double excitations greater than 0.198690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0751 % Double Excitation Contribution : 18.9249 % ||T1||/||T2|| : 2.0698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.893606 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.100815 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.338519 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.129123 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.129123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.180083 Printed all double excitations greater than 0.087006 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9816874470 26.7130742941 2 1.3899835979 37.8233777278 3 1.4739075324 40.1070641537 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.100425882040128 @@ 1 2 -197.692129731135225 @@ 1 3 -197.608205796640618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7215 % Double Excitation Contribution (+/-): 0.1661 % / 1.1124 % ||T1||/||T2|| : 8.7874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.982376 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.052003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6425 % Double Excitation Contribution (+/-): 0.0781 % / 0.2794 % ||T1||/||T2|| : 16.6948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.475756 | | 3 3 | 1 1 | 18 | | -0.475756 | | 6 6 | 1 1 | 32 | | -0.500136 | | 7 7 | 1 1 | 34 | | -0.500136 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.015439 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.015439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199642 Printed all double excitations greater than 0.011958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5840 % Double Excitation Contribution (+/-): 0.0517 % / 0.3643 % ||T1||/||T2|| : 15.4712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.472138 | | 3 3 | 1 1 | 18 | | -0.472138 | | 6 6 | 1 1 | 32 | | 0.524286 | | 7 7 | 1 1 | 34 | | -0.524286 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.016603 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.016603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012900 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2669364721 7.2637109026 2 1.1877165665 32.3194118243 3 1.3553475440 36.8808827574 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.815176856905254 @@ 2 2 -197.894396762499952 @@ 2 3 -197.726765785041721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4959 % Double Excitation Contribution : 4.5041 % ||T1||/||T2|| : 4.6046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.971494 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.050426 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.155701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0629 % Double Excitation Contribution : 95.9371 % ||T1||/||T2|| : 0.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.063882 | | 5 6 | 1 1 | 17 | | 0.133718 | | 5 6 | 2 1 | 18 | | 0.122390 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.308508 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.911224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.040313 Printed all double excitations greater than 0.195895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2864 % Double Excitation Contribution : 7.7136 % ||T1||/||T2|| : 3.4589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.947431 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.058005 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.099288 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.064515 | | 8 5 7 5 | 1 2 1 2 | 23 27 | 621 | -0.058976 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.090094 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.088342 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.106098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192132 Printed all double excitations greater than 0.055547 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2097645823 5.7079846416 2 1.1438227143 31.1249993459 3 1.3237877693 36.0220976015 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.872348746766477 @@ 2 2 -197.938290614763133 @@ 2 3 -197.758325559777006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9218 % Double Excitation Contribution (+/-): 0.1555 % / 0.9227 % ||T1||/||T2|| : 9.5785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.987432 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.061622 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6839 % Double Excitation Contribution (+/-): 1.6272 % / 88.6889 % ||T1||/||T2|| : 0.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.133902 | | 5 6 | 1 1 | 17 | | -0.173412 | | 5 6 | 2 1 | 18 | | -0.189555 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.257461 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.886885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.062238 Printed all double excitations greater than 0.190070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8737 % Double Excitation Contribution (+/-): 0.3670 % / 1.7594 % ||T1||/||T2|| : 6.7845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.960519 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | -0.032385 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.038452 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.035907 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.033560 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.039297 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.042983 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.035933 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.048021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029164 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2669364721 7.2637109026 2 1.1877165665 32.3194118243 3 1.3553475440 36.8808827574 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.815176856905254 @@ 3 2 -197.894396762499952 @@ 3 3 -197.726765785041692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4959 % Double Excitation Contribution : 4.5041 % ||T1||/||T2|| : 4.6046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.971494 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.050426 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.155701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0629 % Double Excitation Contribution : 95.9371 % ||T1||/||T2|| : 0.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.063882 | | 5 7 | 1 1 | 18 | | 0.133718 | | 5 7 | 2 1 | 19 | | 0.122390 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.308508 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.911224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.040313 Printed all double excitations greater than 0.195895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2864 % Double Excitation Contribution : 7.7136 % ||T1||/||T2|| : 3.4589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.947431 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.064515 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.058005 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.099288 | | 1 5 3 5 | 5 4 1 2 | 12 29 | 656 | -0.058976 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.090094 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.088342 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.106098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192132 Printed all double excitations greater than 0.055547 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2097645823 5.7079846416 2 1.1438227143 31.1249993459 3 1.3237877693 36.0220976015 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.872348746766505 @@ 3 2 -197.938290614763133 @@ 3 3 -197.758325559777006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9218 % Double Excitation Contribution (+/-): 0.1555 % / 0.9227 % ||T1||/||T2|| : 9.5785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.987432 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.061622 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6839 % Double Excitation Contribution (+/-): 1.6272 % / 88.6889 % ||T1||/||T2|| : 0.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.133902 | | 5 7 | 1 1 | 18 | | -0.173412 | | 5 7 | 2 1 | 19 | | -0.189555 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.257461 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.886885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.062238 Printed all double excitations greater than 0.190070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8737 % Double Excitation Contribution (+/-): 0.3670 % / 1.7594 % ||T1||/||T2|| : 6.7845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.960519 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.033560 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.035907 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | -0.032385 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.038452 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.039297 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.042983 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.035933 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.048021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029164 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6647476260 18.0887030534 2 1.2688307858 34.5266420110 3 1.5356775340 41.7879113994 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.417365703042208 @@ 4 2 -197.813282543183902 @@ 4 3 -197.546435795060432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0781 % Double Excitation Contribution : 99.9219 % ||T1||/||T2|| : 0.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.005611 | | 3 2 | 1 1 | 4 | | 0.005611 | | 6 7 | 1 1 | 12 | | -0.017638 | | 6 7 | 2 1 | 13 | | -0.006484 | | 7 6 | 1 1 | 10 | | -0.017638 | | 7 6 | 2 1 | 11 | | -0.006484 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.908791 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.392182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.005588 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7917 % Double Excitation Contribution : 99.2083 % ||T1||/||T2|| : 0.0893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.052454 | | 3 2 | 1 1 | 4 | | -0.052454 | | 6 7 | 1 1 | 12 | | -0.033475 | | 7 6 | 1 1 | 10 | | -0.033475 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.376552 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.896952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.017795 Printed all double excitations greater than 0.199207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6918 % Double Excitation Contribution : 1.3082 % ||T1||/||T2|| : 8.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.438454 | | 3 2 | 1 1 | 4 | | 0.438454 | | 6 7 | 1 1 | 12 | | -0.548825 | | 7 6 | 1 1 | 10 | | 0.548825 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.026499 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.026499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022875 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6453106701 17.5597965782 2 1.1939286971 32.4884524970 3 1.4739068184 40.1070447264 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.436802658952445 @@ 4 2 -197.888184631892472 @@ 4 3 -197.608206510582988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3114 % Double Excitation Contribution (+/-): 0.0638 % / 99.6249 % ||T1||/||T2|| : 0.0559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.036004 | | 6 7 | 2 1 | 13 | | -0.013327 | | 7 6 | 1 1 | 10 | | 0.036004 | | 7 6 | 2 1 | 11 | | 0.013327 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.927288 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.340267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.011160 Printed all double excitations greater than 0.199688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2554 % Double Excitation Contribution (+/-): 0.0828 % / 97.6618 % ||T1||/||T2|| : 0.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.090259 | | 3 2 | 1 1 | 4 | | 0.090259 | | 6 7 | 1 1 | 12 | | -0.052924 | | 7 6 | 1 1 | 10 | | 0.052924 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.322466 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.910358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.030036 Printed all double excitations greater than 0.197732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5840 % Double Excitation Contribution (+/-): 0.0517 % / 0.3643 % ||T1||/||T2|| : 15.4714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.472130 | | 3 2 | 1 1 | 4 | | 0.472130 | | 6 7 | 1 1 | 12 | | 0.524293 | | 7 6 | 1 1 | 10 | | 0.524293 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.016611 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.016611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012900 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7003921555 19.0586400422 2 1.1821632572 32.1682985893 3 1.1917432362 32.4289830801 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.381721173483214 @@ 5 2 -197.899950071876134 @@ 5 3 -197.890370092820604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8289 % Double Excitation Contribution : 4.1711 % ||T1||/||T2|| : 4.7932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.947795 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.137721 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.045211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0603 % Double Excitation Contribution : 98.9397 % ||T1||/||T2|| : 0.1035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.067011 | | 3 7 | 1 1 | 35 | | 0.067011 | | 6 2 | 1 1 | 19 | | -0.027051 | | 7 3 | 1 1 | 21 | | 0.027051 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.685564 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.685564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.020595 Printed all double excitations greater than 0.198937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9838 % Double Excitation Contribution : 85.0162 % ||T1||/||T2|| : 0.4198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.084438 | | 3 7 | 1 1 | 35 | | 0.084438 | | 5 1 | 1 2 | 7 | | -0.363249 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.622837 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.622837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.077418 Printed all double excitations greater than 0.184408 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4105629322 11.1719856913 2 0.7452984335 20.2806020262 3 0.7482036508 20.3596570084 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.671550396796277 @@ 5 2 -198.336814895486810 @@ 5 3 -198.333909678257015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5102 % Double Excitation Contribution (+/-): 0.1011 % / 0.3887 % ||T1||/||T2|| : 14.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.988178 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016183 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3769 % Double Excitation Contribution (+/-): 0.0632 % / 99.5599 % ||T1||/||T2|| : 0.0615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.035071 | | 3 7 | 1 1 | 35 | | -0.035071 | | 6 2 | 1 1 | 19 | | -0.021038 | | 7 3 | 1 1 | 21 | | 0.021038 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699968 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.012279 Printed all double excitations greater than 0.199623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6899 % Double Excitation Contribution (+/-): 0.0620 % / 99.2480 % ||T1||/||T2|| : 0.0833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.037270 | | 3 7 | 1 1 | 35 | | 0.037270 | | 5 1 | 1 2 | 7 | | 0.039804 | | 5 1 | 1 3 | 13 | | 0.036025 | | 6 2 | 1 1 | 19 | | -0.019668 | | 7 3 | 1 1 | 21 | | -0.019668 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.698731 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.698731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.016612 Printed all double excitations greater than 0.199309 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4465552945 12.1513876891 2 1.0311034681 28.0577526303 3 1.5114252125 41.1279721617 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.635558034546392 @@ 6 2 -198.051009860942145 @@ 6 3 -197.570688116535962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4619 % Double Excitation Contribution : 9.5381 % ||T1||/||T2|| : 3.0797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.945851 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.072807 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.261607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.190223 Printed all double excitations greater than 0.061768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1647 % Double Excitation Contribution : 91.8353 % ||T1||/||T2|| : 0.2982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.072831 | | 5 2 | 1 1 | 7 | | 0.265099 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.923717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.057148 Printed all double excitations greater than 0.191661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0298 % Double Excitation Contribution : 4.9702 % ||T1||/||T2|| : 4.3726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.774665 | | 5 2 | 2 1 | 8 | | -0.561754 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.067457 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.051678 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.099256 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.055159 | | 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | -0.051679 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.052455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194966 Printed all double excitations greater than 0.044588 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4123443188 11.2204596868 2 0.9588831492 26.0925377850 3 1.4523369360 39.5200983686 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.669769010187650 @@ 6 2 -198.123230179839368 @@ 6 3 -197.629776393000014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2742 % Double Excitation Contribution (+/-): 0.1375 % / 1.5883 % ||T1||/||T2|| : 7.5460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.984506 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.100762 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.028534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6001 % Double Excitation Contribution (+/-): 1.3765 % / 82.0233 % ||T1||/||T2|| : 0.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.151134 | | 5 2 | 1 1 | 7 | | 0.356703 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.875549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.081487 Printed all double excitations greater than 0.182647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8095 % Double Excitation Contribution (+/-): 0.1386 % / 1.0518 % ||T1||/||T2|| : 9.1105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.783844 | | 5 2 | 2 1 | 8 | | -0.588811 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.022150 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.050872 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.022156 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.032051 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.022617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021822 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4465552945 12.1513876891 2 1.0311034681 28.0577526303 3 1.5114252125 41.1279721617 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.635558034546392 @@ 7 2 -198.051009860942145 @@ 7 3 -197.570688116535962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4619 % Double Excitation Contribution : 9.5381 % ||T1||/||T2|| : 3.0797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.945851 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.072807 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.261607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.190223 Printed all double excitations greater than 0.061768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1647 % Double Excitation Contribution : 91.8353 % ||T1||/||T2|| : 0.2982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.072831 | | 5 3 | 1 1 | 8 | | 0.265099 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.923717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.057148 Printed all double excitations greater than 0.191661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0298 % Double Excitation Contribution : 4.9702 % ||T1||/||T2|| : 4.3726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.774665 | | 5 3 | 2 1 | 9 | | -0.561754 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.067457 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.051678 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.099256 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.055159 | | 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | -0.051679 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.052455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194966 Printed all double excitations greater than 0.044588 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4123443188 11.2204596868 2 0.9588831492 26.0925377850 3 1.4523369360 39.5200983686 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.669769010187650 @@ 7 2 -198.123230179839339 @@ 7 3 -197.629776393000014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2742 % Double Excitation Contribution (+/-): 0.1375 % / 1.5883 % ||T1||/||T2|| : 7.5460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.984506 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.100762 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.028534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6001 % Double Excitation Contribution (+/-): 1.3765 % / 82.0233 % ||T1||/||T2|| : 0.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.151134 | | 5 3 | 1 1 | 8 | | 0.356703 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.875549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.081487 Printed all double excitations greater than 0.182647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8095 % Double Excitation Contribution (+/-): 0.1386 % / 1.0518 % ||T1||/||T2|| : 9.1105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.783844 | | 5 3 | 2 1 | 9 | | -0.588811 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.022150 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.050872 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.022156 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.032051 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.022617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021822 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 1 1.39376451D+00 3.49478558D-02 *** CCRED WARNING **** COMPLEX VALUE. 2 1.39376451D+00-3.49478558D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 1.39376451 2 1.39376451 3 1.39729755 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.03494786 2 -0.03494786 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7413885098 20.1742075885 2 1.1821632572 32.1682985893 3 1.3889630199 37.7956063872 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.340724819246020 @@ 8 2 -197.899950071875509 @@ 8 3 -197.693150309153879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0930 % Double Excitation Contribution : 99.9070 % ||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 7 | 1 1 | 12 | | -0.017310 | | 3 6 | 1 1 | 10 | | 0.017310 | | 6 3 | 1 1 | 6 | | 0.010689 | | 7 2 | 1 1 | 4 | | -0.010689 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.701181 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.701181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.006099 Printed all double excitations greater than 0.199907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0603 % Double Excitation Contribution : 98.9397 % ||T1||/||T2|| : 0.1035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.067011 | | 3 6 | 1 1 | 10 | | -0.067011 | | 6 3 | 1 1 | 6 | | -0.027051 | | 7 2 | 1 1 | 4 | | -0.027051 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.685564 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.685564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.020595 Printed all double excitations greater than 0.198937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0920 % Double Excitation Contribution : 2.9080 % ||T1||/||T2|| : 5.7783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.689904 | | 3 6 | 1 1 | 10 | | 0.689904 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.067012 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.067013 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.041449 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.041449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.034105 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7452984435 20.2806022981 2 1.0933005601 29.7502215981 3 1.3460066764 36.6267048207 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.336814885494192 @@ 8 2 -197.988812768917171 @@ 8 3 -197.736106652628592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3770 % Double Excitation Contribution (+/-): 0.0632 % / 99.5599 % ||T1||/||T2|| : 0.0615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.035072 | | 3 6 | 1 1 | 10 | | 0.035072 | | 6 3 | 1 1 | 6 | | -0.021038 | | 7 2 | 1 1 | 4 | | -0.021038 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.699968 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.699968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.012279 Printed all double excitations greater than 0.199623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5208 % Double Excitation Contribution (+/-): 0.0872 % / 97.3919 % ||T1||/||T2|| : 0.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.100316 | | 3 6 | 1 1 | 10 | | -0.100316 | | 6 3 | 1 1 | 6 | | 0.047270 | | 7 2 | 1 1 | 4 | | -0.047270 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.680269 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.680269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.031754 Printed all double excitations greater than 0.197463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0950 % Double Excitation Contribution (+/-): 0.2576 % / 0.6474 % ||T1||/||T2|| : 10.4642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.689016 | | 3 6 | 1 1 | 10 | | 0.689016 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.031730 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.031730 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.025025 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.025025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019026 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.0821133290278340 Iter. 1: Coupled cluster CC3 energy : -199.0888631446785837 Iter. 2: Coupled cluster CC3 energy : -199.0885708198956934 Iter. 3: Coupled cluster CC3 energy : -199.0889485560968239 Iter. 4: Coupled cluster CC3 energy : -199.0889775858240966 Iter. 5: Coupled cluster CC3 energy : -199.0889621294928702 Iter. 6: Coupled cluster CC3 energy : -199.0889640637161051 Iter. 7: Coupled cluster CC3 energy : -199.0889640324938057 Iter. 8: Coupled cluster CC3 energy : -199.0889640870950927 Iter. 9: Coupled cluster CC3 energy : -199.0889640612944902 Iter. 10: Coupled cluster CC3 energy : -199.0889640364572415 Iter. 11: Coupled cluster CC3 energy : -199.0889640391854130 CC3 energy converged to within 0.10D-07 is -199.088964039185 Final 2-norm of the CC vector function: 1.03765716D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6845117265 Total RSTAR energy: -199.0821133290 Total CC3 energy: -199.0889640392 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.033237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5385440254 14.6545283890 2 0.5555923900 15.1184379887 3 0.9867964256 26.8520966746 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.550420013789818 @@ 1 2 -198.533371649176871 @@ 1 3 -198.102167613564291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1132 % Double Excitation Contribution : 99.8868 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.020984 | | 6 6 | 2 1 | 33 | | -0.008960 | | 7 7 | 1 1 | 34 | | 0.020984 | | 7 7 | 2 1 | 35 | | 0.008960 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.654296 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.654296 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.231520 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.231520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.006730 Printed all double excitations greater than 0.199887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8633 % Double Excitation Contribution : 99.1367 % ||T1||/||T2|| : 0.0933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.085629 | | 6 6 | 1 1 | 32 | | 0.021110 | | 7 7 | 1 1 | 34 | | 0.021110 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.639490 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.639490 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.258010 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.258010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.018582 Printed all double excitations greater than 0.199135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.4252 % Double Excitation Contribution : 35.5748 % ||T1||/||T2|| : 1.3457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.795381 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.437206 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.240453 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.240453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.160531 Printed all double excitations greater than 0.119289 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= 0.986796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539743 14.687152 2 0.556681 15.148049 3 0.987449 26.869843 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= 0.987449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539727 14.686709 2 0.556666 15.147647 3 0.987443 26.869698 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.101520783765835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1137 % Double Excitation Contribution : 99.8863 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.021032 | | 6 6 | 2 1 | 33 | | -0.008957 | | 7 7 | 1 1 | 34 | | 0.021032 | | 7 7 | 2 1 | 35 | | 0.008957 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.654011 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.654011 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.232280 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.232280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.006743 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8647 % Double Excitation Contribution : 99.1353 % ||T1||/||T2|| : 0.0934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.085691 | | 6 6 | 1 1 | 32 | | 0.021142 | | 7 7 | 1 1 | 34 | | 0.021142 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.639262 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.639262 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.258565 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.258565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.018598 Printed all double excitations greater than 0.199133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.6785 % Double Excitation Contribution : 35.3215 % ||T1||/||T2|| : 1.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.796960 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.436672 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.238426 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.238426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.160846 Printed all double excitations greater than 0.118864 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= 0.556666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549725 14.958784 2 0.565803 15.396296 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= 0.565803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549529 14.953454 2 0.565625 15.391433 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= 0.565625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549533 14.953555 2 0.565628 15.391526 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.523335862307363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1165 % Double Excitation Contribution : 99.8835 % ||T1||/||T2|| : 0.0341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.021314 | | 6 6 | 2 1 | 33 | | -0.008942 | | 7 7 | 1 1 | 34 | | 0.021314 | | 7 7 | 2 1 | 35 | | 0.008942 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.651768 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.651768 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.238227 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.238227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.006826 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8774 % Double Excitation Contribution : 99.1226 % ||T1||/||T2|| : 0.0941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.086268 | | 6 6 | 1 1 | 32 | | 0.021417 | | 7 7 | 1 1 | 34 | | 0.021417 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.637472 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.637472 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.262865 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.262865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.018734 Printed all double excitations greater than 0.199121 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549876 14.962883 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549869 14.962691 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.539095261173969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1166 % Double Excitation Contribution : 99.8834 % ||T1||/||T2|| : 0.0342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.021325 | | 6 6 | 2 1 | 33 | | -0.008942 | | 7 7 | 1 1 | 34 | | 0.021325 | | 7 7 | 2 1 | 35 | | 0.008942 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.651716 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.651716 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.238353 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.238353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.006829 Printed all double excitations greater than 0.199883 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.473908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9806203656 26.6840375314 2 1.3867978215 37.7366883413 3 1.4698135514 39.9956612635 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.108343673622443 @@ 1 2 -197.702166217726386 @@ 1 3 -197.619150487807985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5531 % Double Excitation Contribution (+/-): 0.1771 % / 1.2698 % ||T1||/||T2|| : 8.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.981415 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.057990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5700 % Double Excitation Contribution (+/-): 0.0829 % / 0.3471 % ||T1||/||T2|| : 15.2173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.478193 | | 3 3 | 1 1 | 18 | | -0.478193 | | 6 6 | 1 1 | 32 | | -0.497846 | | 7 7 | 1 1 | 34 | | -0.497846 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.019245 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.019245 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.013212 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.013212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5116 % Double Excitation Contribution (+/-): 0.0571 % / 0.4313 % ||T1||/||T2|| : 14.2744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.476552 | | 3 3 | 1 1 | 18 | | -0.476552 | | 6 6 | 1 1 | 32 | | 0.519929 | | 7 7 | 1 1 | 34 | | -0.519929 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.021179 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.021179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013977 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= 1.469814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.980620 26.684038 2 1.386801 37.736771 3 1.469817 39.995762 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.619146771404445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5531 % Double Excitation Contribution (+/-): 0.1771 % / 1.2698 % ||T1||/||T2|| : 8.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.981415 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.057990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5700 % Double Excitation Contribution (+/-): 0.0829 % / 0.3471 % ||T1||/||T2|| : 15.2173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.478193 | | 3 3 | 1 1 | 18 | | -0.478193 | | 6 6 | 1 1 | 32 | | -0.497846 | | 7 7 | 1 1 | 34 | | -0.497846 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.019245 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.019245 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.013212 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.013212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5116 % Double Excitation Contribution (+/-): 0.0571 % / 0.4313 % ||T1||/||T2|| : 14.2744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.476552 | | 3 3 | 1 1 | 18 | | -0.476552 | | 6 6 | 1 1 | 32 | | 0.519929 | | 7 7 | 1 1 | 34 | | -0.519929 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.021179 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.021179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013977 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= 1.386801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.980703 26.686287 2 1.386874 37.738754 Converged root to diff. -0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.702090298358996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5561 % Double Excitation Contribution (+/-): 0.1769 % / 1.2670 % ||T1||/||T2|| : 8.2618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.981430 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.057892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5713 % Double Excitation Contribution (+/-): 0.0828 % / 0.3460 % ||T1||/||T2|| : 15.2393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.478190 | | 3 3 | 1 1 | 18 | | -0.478190 | | 6 6 | 1 1 | 32 | | -0.497844 | | 7 7 | 1 1 | 34 | | -0.497844 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.019184 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.019184 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.013184 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.013184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199571 Printed all double excitations greater than 0.013096 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.980703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981058 26.695943 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.981058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981058 26.695943 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.107906171740268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5692 % Double Excitation Contribution (+/-): 0.1760 % / 1.2548 % ||T1||/||T2|| : 8.3002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.981505 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.057453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023923 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.355348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2647398311 7.2039372608 2 1.0639031976 28.9502786732 3 1.3494571177 36.7205961049 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.824224208048264 @@ 2 2 -198.025060841546804 @@ 2 3 -197.739506921473350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4833 % Double Excitation Contribution : 5.5167 % ||T1||/||T2|| : 4.1384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.966154 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052085 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.181252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194405 Printed all double excitations greater than 0.046975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0404 % Double Excitation Contribution : 96.9596 % ||T1||/||T2|| : 0.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.055019 | | 5 6 | 1 1 | 17 | | 0.151386 | | 5 6 | 2 1 | 18 | | 0.047072 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.291432 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.923986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.034873 Printed all double excitations greater than 0.196936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4448 % Double Excitation Contribution : 11.5552 % ||T1||/||T2|| : 2.7666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.926306 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.148092 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.121897 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.075610 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.102943 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.070402 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.122186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.188090 Printed all double excitations greater than 0.067986 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= 1.349457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264746 7.204093 2 1.064060 28.954553 3 1.349471 36.720973 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.739493061545431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4846 % Double Excitation Contribution : 5.5154 % ||T1||/||T2|| : 4.1390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.966161 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052089 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.181217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194406 Printed all double excitations greater than 0.046970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0412 % Double Excitation Contribution : 96.9588 % ||T1||/||T2|| : 0.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.055037 | | 5 6 | 1 1 | 17 | | 0.151377 | | 5 6 | 2 1 | 18 | | 0.047156 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.291474 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.923966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.034878 Printed all double excitations greater than 0.196935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4477 % Double Excitation Contribution : 11.5523 % ||T1||/||T2|| : 2.7670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.926326 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.148047 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.121885 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.075601 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.102923 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.070436 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.122164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.188093 Printed all double excitations greater than 0.067977 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= 1.064060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265036 7.211990 2 1.071181 29.148305 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= 1.071181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265029 7.211810 2 1.071016 29.143816 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= 1.071016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265029 7.211814 2 1.071019 29.143923 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.017944541419268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5505 % Double Excitation Contribution : 5.4495 % ||T1||/||T2|| : 4.1654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.966513 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052041 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.179670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194474 Printed all double excitations greater than 0.046688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0742 % Double Excitation Contribution : 96.9258 % ||T1||/||T2|| : 0.1781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.055389 | | 5 6 | 1 1 | 17 | | 0.151005 | | 5 6 | 2 1 | 18 | | 0.050584 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.294406 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.922697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.035067 Printed all double excitations greater than 0.196902 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265761 7.231722 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265760 7.231708 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.823203658876821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6972 % Double Excitation Contribution : 5.3028 % ||T1||/||T2|| : 4.2259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.967299 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.051913 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.176181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046056 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.323788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2089103454 5.6847396736 2 1.0197526912 27.7488822802 3 1.3074539333 35.5776313163 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.880053693805849 @@ 2 2 -198.069211347955275 @@ 2 3 -197.781510105867596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7281 % Double Excitation Contribution (+/-): 0.1628 % / 1.1091 % ||T1||/||T2|| : 8.8104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.986256 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.071972 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5570 % Double Excitation Contribution (+/-): 1.6035 % / 91.8395 % ||T1||/||T2|| : 0.2649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.114363 | | 1 2 | 3 1 | 9 | | 0.058246 | | 5 6 | 1 1 | 17 | | -0.201844 | | 5 6 | 2 1 | 18 | | -0.060955 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.225718 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.915743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.051213 Printed all double excitations greater than 0.193332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0059 % Double Excitation Contribution (+/-): 0.4271 % / 19.5670 % ||T1||/||T2|| : 2.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.861985 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.402021 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.098090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.178892 Printed all double excitations greater than 0.089430 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= 1.307454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208919 5.684974 2 1.020192 27.760827 3 1.307723 35.584956 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= 1.307723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208919 5.684973 2 1.020185 27.760634 3 1.307722 35.584914 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.781242486589491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7288 % Double Excitation Contribution (+/-): 0.1628 % / 1.1084 % ||T1||/||T2|| : 8.8129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.986261 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.071931 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5635 % Double Excitation Contribution (+/-): 1.6041 % / 91.8324 % ||T1||/||T2|| : 0.2650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.114422 | | 1 2 | 3 1 | 9 | | 0.058250 | | 5 6 | 1 1 | 17 | | -0.201816 | | 5 6 | 2 1 | 18 | | -0.061366 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.226031 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.915613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.051239 Printed all double excitations greater than 0.193325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4593 % Double Excitation Contribution (+/-): 0.4264 % / 19.1143 % ||T1||/||T2|| : 2.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.864552 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.396792 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.097087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.179398 Printed all double excitations greater than 0.088410 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= 1.020185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209151 5.691280 2 1.027388 27.956648 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= 1.027388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209147 5.691177 2 1.027219 27.952052 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= 1.027219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209147 5.691178 2 1.027223 27.952156 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.061741159813891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7422 % Double Excitation Contribution (+/-): 0.1623 % / 1.0955 % ||T1||/||T2|| : 8.8603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.986346 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.071273 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6775 % Double Excitation Contribution (+/-): 1.6093 % / 91.7133 % ||T1||/||T2|| : 0.2675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.115401 | | 1 2 | 3 1 | 9 | | 0.058381 | | 5 6 | 1 1 | 17 | | -0.201260 | | 5 6 | 2 1 | 18 | | -0.068209 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.230834 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.913531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.051682 Printed all double excitations greater than 0.193207 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209729 5.707009 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209729 5.707009 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 -198.879235305846237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7715 % Double Excitation Contribution (+/-): 0.1612 % / 1.0673 % ||T1||/||T2|| : 8.9667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.986533 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.069818 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022167 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.355348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2647398311 7.2039372608 2 1.0639031976 28.9502786732 3 1.3494571177 36.7205961049 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.824224208048292 @@ 3 2 -198.025060841546804 @@ 3 3 -197.739506921473350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4833 % Double Excitation Contribution : 5.5167 % ||T1||/||T2|| : 4.1384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.966154 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052085 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.181252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194405 Printed all double excitations greater than 0.046975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0404 % Double Excitation Contribution : 96.9596 % ||T1||/||T2|| : 0.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.055019 | | 5 7 | 1 1 | 18 | | 0.151386 | | 5 7 | 2 1 | 19 | | 0.047072 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.291432 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.923986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.034873 Printed all double excitations greater than 0.196936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4448 % Double Excitation Contribution : 11.5552 % ||T1||/||T2|| : 2.7666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.926306 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.075610 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.121897 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.148092 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.102943 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.070402 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.122186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.188090 Printed all double excitations greater than 0.067986 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= 1.349457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264746 7.204093 2 1.064060 28.954553 3 1.349471 36.720973 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.739493061545431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4846 % Double Excitation Contribution : 5.5154 % ||T1||/||T2|| : 4.1390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.966161 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052089 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.181217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194406 Printed all double excitations greater than 0.046970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0412 % Double Excitation Contribution : 96.9588 % ||T1||/||T2|| : 0.1771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.055037 | | 5 7 | 1 1 | 18 | | 0.151377 | | 5 7 | 2 1 | 19 | | 0.047156 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.291474 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.923966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.034878 Printed all double excitations greater than 0.196935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4477 % Double Excitation Contribution : 11.5523 % ||T1||/||T2|| : 2.7670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.926326 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.075601 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.121885 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.148047 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.102923 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.070436 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.122164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.188093 Printed all double excitations greater than 0.067977 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= 1.064060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265036 7.211990 2 1.071181 29.148305 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= 1.071181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265029 7.211810 2 1.071016 29.143816 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= 1.071016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265029 7.211814 2 1.071019 29.143923 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.017944541419268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5505 % Double Excitation Contribution : 5.4495 % ||T1||/||T2|| : 4.1654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.966513 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052041 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.179670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194474 Printed all double excitations greater than 0.046688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0742 % Double Excitation Contribution : 96.9258 % ||T1||/||T2|| : 0.1781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.055389 | | 5 7 | 1 1 | 18 | | 0.151005 | | 5 7 | 2 1 | 19 | | 0.050584 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.294406 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.922697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.035067 Printed all double excitations greater than 0.196902 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265761 7.231722 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265760 7.231708 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.823203658876821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6972 % Double Excitation Contribution : 5.3028 % ||T1||/||T2|| : 4.2259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.967299 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.051913 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.176181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046056 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.323788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2089103454 5.6847396736 2 1.0197526912 27.7488822802 3 1.3074539333 35.5776313163 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.880053693805849 @@ 3 2 -198.069211347955275 @@ 3 3 -197.781510105867625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7281 % Double Excitation Contribution (+/-): 0.1628 % / 1.1091 % ||T1||/||T2|| : 8.8104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.986256 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.071972 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5570 % Double Excitation Contribution (+/-): 1.6035 % / 91.8395 % ||T1||/||T2|| : 0.2649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.114363 | | 1 3 | 3 1 | 10 | | 0.058246 | | 5 7 | 1 1 | 18 | | -0.201844 | | 5 7 | 2 1 | 19 | | -0.060955 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.225718 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.915743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.051213 Printed all double excitations greater than 0.193332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0059 % Double Excitation Contribution (+/-): 0.4271 % / 19.5670 % ||T1||/||T2|| : 2.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.861985 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.402021 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.098090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.178892 Printed all double excitations greater than 0.089430 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= 1.307454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208919 5.684974 2 1.020192 27.760827 3 1.307723 35.584956 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= 1.307723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208919 5.684973 2 1.020185 27.760634 3 1.307722 35.584914 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.781242486589491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7288 % Double Excitation Contribution (+/-): 0.1628 % / 1.1084 % ||T1||/||T2|| : 8.8129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.986261 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.071931 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5635 % Double Excitation Contribution (+/-): 1.6041 % / 91.8324 % ||T1||/||T2|| : 0.2650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.114422 | | 1 3 | 3 1 | 10 | | 0.058250 | | 5 7 | 1 1 | 18 | | -0.201816 | | 5 7 | 2 1 | 19 | | -0.061366 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.226031 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.915613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.051239 Printed all double excitations greater than 0.193325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4593 % Double Excitation Contribution (+/-): 0.4264 % / 19.1143 % ||T1||/||T2|| : 2.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.864552 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.396792 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.097087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.179398 Printed all double excitations greater than 0.088410 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= 1.020185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209151 5.691280 2 1.027388 27.956648 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= 1.027388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209147 5.691177 2 1.027219 27.952052 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= 1.027219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209147 5.691178 2 1.027223 27.952156 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.061741159813891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7422 % Double Excitation Contribution (+/-): 0.1623 % / 1.0955 % ||T1||/||T2|| : 8.8603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.986346 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.071273 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6775 % Double Excitation Contribution (+/-): 1.6093 % / 91.7133 % ||T1||/||T2|| : 0.2675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.115401 | | 1 3 | 3 1 | 10 | | 0.058381 | | 5 7 | 1 1 | 18 | | -0.201260 | | 5 7 | 2 1 | 19 | | -0.068209 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.230834 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.913531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.051682 Printed all double excitations greater than 0.193207 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209729 5.707009 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209729 5.707009 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 -198.879235305846265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7715 % Double Excitation Contribution (+/-): 0.1612 % / 1.0673 % ||T1||/||T2|| : 8.9667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.986533 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.069818 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022167 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.535678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5236139652 14.2482607848 2 1.0538027015 28.6754301924 3 1.5319178239 41.6856044833 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.565350073982103 @@ 4 2 -198.035161337670644 @@ 4 3 -197.557046215319929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0554 % Double Excitation Contribution : 99.9446 % ||T1||/||T2|| : 0.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.014647 | | 6 7 | 2 1 | 13 | | -0.006407 | | 7 6 | 1 1 | 10 | | -0.014647 | | 7 6 | 2 1 | 11 | | -0.006407 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.938726 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.315422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.004707 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1830 % Double Excitation Contribution : 99.8170 % ||T1||/||T2|| : 0.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.026634 | | 3 2 | 1 1 | 4 | | -0.026634 | | 6 7 | 1 1 | 12 | | -0.011628 | | 7 6 | 1 1 | 10 | | -0.011628 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.310950 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.935853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.008556 Printed all double excitations greater than 0.199817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6092 % Double Excitation Contribution : 1.3908 % ||T1||/||T2|| : 8.4203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.446224 | | 3 2 | 1 1 | 4 | | 0.446224 | | 6 7 | 1 1 | 12 | | -0.542145 | | 7 6 | 1 1 | 10 | | 0.542145 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.028620 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.028620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023586 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= 1.531918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523742 14.251735 2 1.054036 28.681785 3 1.531921 41.685701 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.557042681965584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0554 % Double Excitation Contribution : 99.9446 % ||T1||/||T2|| : 0.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.014647 | | 6 7 | 2 1 | 13 | | -0.006407 | | 7 6 | 1 1 | 10 | | -0.014647 | | 7 6 | 2 1 | 11 | | -0.006407 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.938680 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.315559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.004707 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1831 % Double Excitation Contribution : 99.8169 % ||T1||/||T2|| : 0.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.026644 | | 3 2 | 1 1 | 4 | | -0.026644 | | 6 7 | 1 1 | 12 | | -0.011634 | | 7 6 | 1 1 | 10 | | -0.011634 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.311079 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.935801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.008559 Printed all double excitations greater than 0.199817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6092 % Double Excitation Contribution : 1.3908 % ||T1||/||T2|| : 8.4203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.446224 | | 3 2 | 1 1 | 4 | | 0.446224 | | 6 7 | 1 1 | 12 | | -0.542145 | | 7 6 | 1 1 | 10 | | 0.542145 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.028620 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.028620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023586 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= 1.054036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537999 14.639710 2 1.079718 29.380608 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= 1.079718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537319 14.621188 2 1.078512 29.347797 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= 1.078512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537351 14.622065 2 1.078569 29.349351 Converged root to diff. -0.000057 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.010395210299862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0574 % Double Excitation Contribution : 99.9426 % ||T1||/||T2|| : 0.0240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.014947 | | 6 7 | 2 1 | 13 | | -0.006391 | | 7 6 | 1 1 | 10 | | -0.014947 | | 7 6 | 2 1 | 11 | | -0.006391 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.933863 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.329194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.004794 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2162 % Double Excitation Contribution : 99.7838 % ||T1||/||T2|| : 0.0466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.028787 | | 3 2 | 1 1 | 4 | | -0.028787 | | 6 7 | 1 1 | 12 | | -0.013433 | | 7 6 | 1 1 | 10 | | -0.013433 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.323527 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.930195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.009300 Printed all double excitations greater than 0.199784 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550131 14.969837 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.550131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549863 14.962524 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549868 14.962678 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.539095711357930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0593 % Double Excitation Contribution : 99.9407 % ||T1||/||T2|| : 0.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.015211 | | 6 7 | 2 1 | 13 | | -0.006381 | | 7 6 | 1 1 | 10 | | -0.015211 | | 7 6 | 2 1 | 11 | | -0.006381 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.929850 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.340104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.004871 Printed all double excitations greater than 0.199941 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.473907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4960697806 13.4987453961 2 0.9855961164 26.8194345985 3 1.4698135740 39.9956618785 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.592894258539872 @@ 4 2 -198.103367922811287 @@ 4 3 -197.619150465207127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2125 % Double Excitation Contribution (+/-): 0.0647 % / 99.7228 % ||T1||/||T2|| : 0.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.029125 | | 6 7 | 2 1 | 13 | | -0.013069 | | 7 6 | 1 1 | 10 | | 0.029125 | | 7 6 | 2 1 | 11 | | 0.013069 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.959320 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.240474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.009220 Printed all double excitations greater than 0.199787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5943 % Double Excitation Contribution (+/-): 0.0800 % / 99.3257 % ||T1||/||T2|| : 0.0773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.049045 | | 2 3 | 2 1 | 7 | | -0.015811 | | 3 2 | 1 1 | 4 | | 0.049045 | | 3 2 | 2 1 | 5 | | 0.015811 | | 6 7 | 1 1 | 12 | | -0.017349 | | 7 6 | 1 1 | 10 | | 0.017349 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.235805 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.955580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.015418 Printed all double excitations greater than 0.199405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5116 % Double Excitation Contribution (+/-): 0.0571 % / 0.4313 % ||T1||/||T2|| : 14.2745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.476554 | | 3 2 | 1 1 | 4 | | 0.476554 | | 6 7 | 1 1 | 12 | | 0.519927 | | 7 6 | 1 1 | 10 | | 0.519927 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.021179 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.021179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013977 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= 1.469814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496225 13.502972 2 0.985833 26.825879 3 1.469817 39.995763 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.619146749476783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2126 % Double Excitation Contribution (+/-): 0.0647 % / 99.7227 % ||T1||/||T2|| : 0.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.029131 | | 6 7 | 2 1 | 13 | | -0.013071 | | 7 6 | 1 1 | 10 | | 0.029131 | | 7 6 | 2 1 | 11 | | 0.013071 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.959272 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.240663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.009222 Printed all double excitations greater than 0.199787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5948 % Double Excitation Contribution (+/-): 0.0800 % / 99.3253 % ||T1||/||T2|| : 0.0774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.049063 | | 2 3 | 2 1 | 7 | | -0.015813 | | 3 2 | 1 1 | 4 | | 0.049063 | | 3 2 | 2 1 | 5 | | 0.015813 | | 6 7 | 1 1 | 12 | | -0.017365 | | 7 6 | 1 1 | 10 | | 0.017365 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.235984 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.955525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.015424 Printed all double excitations greater than 0.199404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5116 % Double Excitation Contribution (+/-): 0.0571 % / 0.4313 % ||T1||/||T2|| : 14.2745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.476554 | | 3 2 | 1 1 | 4 | | 0.476554 | | 6 7 | 1 1 | 12 | | 0.519927 | | 7 6 | 1 1 | 10 | | 0.519927 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.021179 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.021179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013977 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= 0.985833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512208 13.937893 2 1.010262 27.490631 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= 1.010262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511498 13.918570 2 1.009181 27.461216 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= 1.009181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511530 13.919428 2 1.009229 27.462516 Converged root to diff. -0.000048 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.079735099393758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2220 % Double Excitation Contribution (+/-): 0.0646 % / 99.7134 % ||T1||/||T2|| : 0.0472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.029863 | | 6 7 | 2 1 | 13 | | -0.013048 | | 7 6 | 1 1 | 10 | | 0.029863 | | 7 6 | 2 1 | 11 | | 0.013048 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.954464 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.258246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.009424 Printed all double excitations greater than 0.199778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6940 % Double Excitation Contribution (+/-): 0.0800 % / 99.2260 % ||T1||/||T2|| : 0.0836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.052688 | | 3 2 | 1 1 | 4 | | 0.052688 | | 6 7 | 1 1 | 12 | | -0.020562 | | 7 6 | 1 1 | 10 | | 0.020562 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.252271 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.949725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.016661 Printed all double excitations greater than 0.199305 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524457 14.271210 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524157 14.263046 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524164 14.263236 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.564799737497509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2298 % Double Excitation Contribution (+/-): 0.0645 % / 99.7057 % ||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 | 12 | | -0.030447 | | 6 7 | 2 1 | 13 | | -0.013037 | | 7 6 | 1 1 | 10 | | 0.030447 | | 7 6 | 2 1 | 11 | | 0.013037 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.950689 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.271235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.009587 Printed all double excitations greater than 0.199770 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.191743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6880515760 18.7228357895 2 0.9668425235 26.3091233770 3 1.0137396420 27.5852588866 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.400912463233965 @@ 5 2 -198.122121515701735 @@ 5 3 -198.075224397212764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3138 % Double Excitation Contribution : 4.6862 % ||T1||/||T2|| : 4.5099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.948683 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.148405 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.046898 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.046898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.195258 Printed all double excitations greater than 0.043295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2066 % Double Excitation Contribution : 99.7934 % ||T1||/||T2|| : 0.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.026801 | | 3 7 | 1 1 | 35 | | 0.026801 | | 6 2 | 1 1 | 19 | | -0.015680 | | 7 3 | 1 1 | 21 | | 0.015680 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.695767 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.695767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.009091 Printed all double excitations greater than 0.199793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3620 % Double Excitation Contribution : 94.6380 % ||T1||/||T2|| : 0.2380 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 | | -0.218960 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.666382 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.666382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.046312 Printed all double excitations greater than 0.194564 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= 1.013740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688880 18.745390 2 0.976723 26.577976 3 1.022364 27.819942 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= 1.022364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688843 18.744374 2 0.976267 26.565584 3 1.021967 27.809135 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= 1.021967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688845 18.744421 2 0.976288 26.566157 3 1.021985 27.809635 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.066978741163837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3325 % Double Excitation Contribution : 4.6675 % ||T1||/||T2|| : 4.5194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.948613 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.148204 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.046278 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.046278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2208 % Double Excitation Contribution : 99.7792 % ||T1||/||T2|| : 0.0470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.027879 | | 3 7 | 1 1 | 35 | | 0.027879 | | 6 2 | 1 1 | 19 | | -0.016046 | | 7 3 | 1 1 | 21 | | 0.016046 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.695408 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.695408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.009399 Printed all double excitations greater than 0.199779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5419 % Double Excitation Contribution : 94.4581 % ||T1||/||T2|| : 0.2422 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 | | -0.222806 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.665427 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.665427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.047083 Printed all double excitations greater than 0.194379 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= 0.976288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689045 18.749869 2 0.978674 26.631085 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= 0.978674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689035 18.749595 2 0.978551 26.627737 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= 0.978551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689035 18.749609 2 0.978558 26.627910 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.110406317025024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3361 % Double Excitation Contribution : 4.6639 % ||T1||/||T2|| : 4.5212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.948596 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.148151 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.043221 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.046184 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.046184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2238 % Double Excitation Contribution : 99.7762 % ||T1||/||T2|| : 0.0474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.028097 | | 3 7 | 1 1 | 35 | | 0.028097 | | 6 2 | 1 1 | 19 | | -0.016124 | | 7 3 | 1 1 | 21 | | 0.016124 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.695325 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.695325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.009461 Printed all double excitations greater than 0.199776 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.689035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.690201 18.781336 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.690201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.690197 18.781220 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.398766875218200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3635 % Double Excitation Contribution : 4.6365 % ||T1||/||T2|| : 4.5352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.948505 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.147838 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.043382 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.045294 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.045294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195308 Printed all double excitations greater than 0.043065 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.748204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4100279918 11.1574292218 2 0.6426231386 17.4866651268 3 0.6460930514 17.5810862563 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.678936047381853 @@ 5 2 -198.446340900578889 @@ 5 3 -198.442870987811972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4789 % Double Excitation Contribution (+/-): 0.1030 % / 0.4181 % ||T1||/||T2|| : 13.8170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.988003 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016864 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2797 % Double Excitation Contribution (+/-): 0.0652 % / 99.6552 % ||T1||/||T2|| : 0.0530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.029105 | | 3 7 | 1 1 | 35 | | -0.029105 | | 6 2 | 1 1 | 19 | | -0.018933 | | 7 3 | 1 1 | 21 | | 0.018933 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699978 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010577 Printed all double excitations greater than 0.199720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6387 % Double Excitation Contribution (+/-): 0.0643 % / 99.2970 % ||T1||/||T2|| : 0.0802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.030387 | | 3 7 | 1 1 | 35 | | 0.030387 | | 5 1 | 1 2 | 7 | | 0.029226 | | 5 1 | 1 3 | 13 | | 0.050885 | | 6 2 | 1 1 | 19 | | -0.018172 | | 7 3 | 1 1 | 21 | | -0.018172 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.698613 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.698613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.015983 Printed all double excitations greater than 0.199360 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= 0.646093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410138 11.160431 2 0.644333 17.533197 3 0.647791 17.627280 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= 0.647791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410137 11.160390 2 0.644305 17.532439 3 0.647763 17.626529 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.441201013781154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4795 % Double Excitation Contribution (+/-): 0.1030 % / 0.4175 % ||T1||/||T2|| : 13.8248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.988007 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016853 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2810 % Double Excitation Contribution (+/-): 0.0651 % / 99.6539 % ||T1||/||T2|| : 0.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.029194 | | 3 7 | 1 1 | 35 | | -0.029194 | | 6 2 | 1 1 | 19 | | -0.018970 | | 7 3 | 1 1 | 21 | | 0.018970 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699979 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010602 Printed all double excitations greater than 0.199719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6376 % Double Excitation Contribution (+/-): 0.0642 % / 99.2982 % ||T1||/||T2|| : 0.0801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.030494 | | 3 7 | 1 1 | 35 | | 0.030494 | | 5 1 | 1 2 | 7 | | 0.029347 | | 5 1 | 1 3 | 13 | | 0.050557 | | 6 2 | 1 1 | 19 | | -0.018202 | | 7 3 | 1 1 | 21 | | -0.018202 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.698622 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.698622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.015969 Printed all double excitations greater than 0.199361 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= 0.644305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410140 11.160474 2 0.644362 17.533995 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.444601551556502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4795 % Double Excitation Contribution (+/-): 0.1030 % / 0.4175 % ||T1||/||T2|| : 13.8248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.988007 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016853 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2810 % Double Excitation Contribution (+/-): 0.0651 % / 99.6539 % ||T1||/||T2|| : 0.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.029194 | | 3 7 | 1 1 | 35 | | -0.029194 | | 6 2 | 1 1 | 19 | | -0.018970 | | 7 3 | 1 1 | 21 | | 0.018970 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699979 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010602 Printed all double excitations greater than 0.199719 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410377 11.166931 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410377 11.166925 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.678587069139155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4806 % Double Excitation Contribution (+/-): 0.1029 % / 0.4165 % ||T1||/||T2|| : 13.8401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.988014 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016826 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014413 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.511425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4374677305 11.9041024931 2 0.9040080444 24.5993102249 3 1.4751656124 40.1412982532 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.651496308722358 @@ 6 2 -198.184955994791807 @@ 6 3 -197.613798426754983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6215 % Double Excitation Contribution : 14.3785 % ||T1||/||T2|| : 2.4402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.919972 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.076848 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.337876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.185064 Printed all double excitations greater than 0.075838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4226 % Double Excitation Contribution : 89.5774 % ||T1||/||T2|| : 0.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.310620 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.917149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.064568 Printed all double excitations greater than 0.189291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2389 % Double Excitation Contribution : 88.7611 % ||T1||/||T2|| : 0.3558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.124491 | | 1 6 | 2 1 | 19 | | 0.284182 | | 5 2 | 1 1 | 7 | | 0.072385 | | 5 2 | 2 1 | 8 | | -0.099181 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.575216 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.191705 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.655449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.067049 Printed all double excitations greater than 0.188426 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= 1.475166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437555 11.906469 2 0.905066 24.628099 3 1.475907 40.161467 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= 1.475907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437553 11.906424 2 0.905044 24.627509 3 1.475892 40.161071 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.613071792819511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6744 % Double Excitation Contribution : 14.3256 % ||T1||/||T2|| : 2.4455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.920260 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.076832 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.337126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.185121 Printed all double excitations greater than 0.075698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4078 % Double Excitation Contribution : 89.5922 % ||T1||/||T2|| : 0.3408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.310338 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.917147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.064522 Printed all double excitations greater than 0.189306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3753 % Double Excitation Contribution : 88.6247 % ||T1||/||T2|| : 0.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.127043 | | 1 6 | 2 1 | 19 | | 0.285638 | | 5 2 | 1 1 | 7 | | 0.072398 | | 5 2 | 2 1 | 8 | | -0.098629 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.574814 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.192283 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.654271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.067455 Printed all double excitations greater than 0.188281 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= 0.905044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438789 11.940061 2 0.919436 25.019136 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= 0.919436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438759 11.939251 2 0.919119 25.010488 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= 0.919119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438760 11.939267 2 0.919126 25.010683 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.169838339241039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3650 % Double Excitation Contribution : 13.6350 % ||T1||/||T2|| : 2.5168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.924008 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.076545 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.327207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.185866 Printed all double excitations greater than 0.073851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1941 % Double Excitation Contribution : 89.8059 % ||T1||/||T2|| : 0.3369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.306271 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.917269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.063856 Printed all double excitations greater than 0.189532 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439653 11.963569 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439652 11.963530 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.649312384649988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8077 % Double Excitation Contribution : 13.1923 % ||T1||/||T2|| : 2.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.926402 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.076319 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.320710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.186341 Printed all double excitations greater than 0.072642 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.452337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4079455036 11.1007618362 2 0.8249101948 22.4469482499 3 1.4453032631 39.3287023921 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.681018535546315 @@ 6 2 -198.264053844367993 @@ 6 3 -197.643660776086705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3891 % Double Excitation Contribution (+/-): 0.1355 % / 2.4754 % ||T1||/||T2|| : 6.1074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.979814 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.136118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8781 % Double Excitation Contribution (+/-): 1.2538 % / 78.8681 % ||T1||/||T2|| : 0.4981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.125243 | | 5 2 | 1 1 | 7 | | 0.416738 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.864626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.089170 Printed all double excitations greater than 0.179022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9493 % Double Excitation Contribution (+/-): 0.1661 % / 1.8847 % ||T1||/||T2|| : 6.9111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.778776 | | 5 2 | 2 1 | 8 | | -0.587502 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.063110 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.034324 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.067143 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.037003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028641 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= 1.445303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407953 11.100956 2 0.825133 22.453017 3 1.445312 39.328936 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.643652186616521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3912 % Double Excitation Contribution (+/-): 0.1355 % / 2.4733 % ||T1||/||T2|| : 6.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.979825 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.136041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8749 % Double Excitation Contribution (+/-): 1.2541 % / 78.8709 % ||T1||/||T2|| : 0.4980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.125284 | | 5 2 | 1 1 | 7 | | 0.416677 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.864631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.089163 Printed all double excitations greater than 0.179025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9493 % Double Excitation Contribution (+/-): 0.1661 % / 1.8846 % ||T1||/||T2|| : 6.9111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.778777 | | 5 2 | 2 1 | 8 | | -0.587503 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.063110 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.034326 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.067139 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.037002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028641 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= 0.825133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408745 11.122512 2 0.841859 22.908151 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= 0.841859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408731 11.122138 2 0.841470 22.897576 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= 0.841470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408731 11.122141 2 0.841479 22.897818 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.247484688887397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5421 % Double Excitation Contribution (+/-): 0.1356 % / 2.3223 % ||T1||/||T2|| : 6.2996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.980635 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.130656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.031356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6172 % Double Excitation Contribution (+/-): 1.2756 % / 79.1072 % ||T1||/||T2|| : 0.4940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.128255 | | 5 2 | 1 1 | 7 | | 0.411736 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.864803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.088583 Printed all double excitations greater than 0.179313 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409217 11.135363 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409217 11.135369 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 -198.679746734141986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6198 % Double Excitation Contribution (+/-): 0.1358 % / 2.2444 % ||T1||/||T2|| : 6.4041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.981054 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.127793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030856 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.511425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4374677305 11.9041024931 2 0.9040080444 24.5993102249 3 1.4751656124 40.1412982532 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.651496308722358 @@ 7 2 -198.184955994791835 @@ 7 3 -197.613798426754983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6215 % Double Excitation Contribution : 14.3785 % ||T1||/||T2|| : 2.4402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.919972 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.076848 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.337876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.185064 Printed all double excitations greater than 0.075838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4226 % Double Excitation Contribution : 89.5774 % ||T1||/||T2|| : 0.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.310620 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.917149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.064568 Printed all double excitations greater than 0.189291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2389 % Double Excitation Contribution : 88.7611 % ||T1||/||T2|| : 0.3558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.124491 | | 1 7 | 2 1 | 20 | | 0.284182 | | 5 3 | 1 1 | 8 | | 0.072385 | | 5 3 | 2 1 | 9 | | -0.099181 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.575216 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.191705 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.655449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.067049 Printed all double excitations greater than 0.188426 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= 1.475166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437555 11.906469 2 0.905066 24.628099 3 1.475907 40.161467 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= 1.475907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437553 11.906424 2 0.905044 24.627509 3 1.475892 40.161071 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.613071792819511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6744 % Double Excitation Contribution : 14.3256 % ||T1||/||T2|| : 2.4455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.920260 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.076832 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.337126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.185121 Printed all double excitations greater than 0.075698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4078 % Double Excitation Contribution : 89.5922 % ||T1||/||T2|| : 0.3408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.310338 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.917147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.064522 Printed all double excitations greater than 0.189306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3753 % Double Excitation Contribution : 88.6247 % ||T1||/||T2|| : 0.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.127043 | | 1 7 | 2 1 | 20 | | 0.285638 | | 5 3 | 1 1 | 8 | | 0.072398 | | 5 3 | 2 1 | 9 | | -0.098629 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.574814 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.192283 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.654271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.067455 Printed all double excitations greater than 0.188281 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= 0.905044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438789 11.940061 2 0.919436 25.019136 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= 0.919436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438759 11.939251 2 0.919119 25.010488 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= 0.919119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438760 11.939267 2 0.919126 25.010683 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.169838339241068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3650 % Double Excitation Contribution : 13.6350 % ||T1||/||T2|| : 2.5168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.924008 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.076545 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.327207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.185866 Printed all double excitations greater than 0.073851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1941 % Double Excitation Contribution : 89.8059 % ||T1||/||T2|| : 0.3369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.306271 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.917269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.063856 Printed all double excitations greater than 0.189532 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439653 11.963569 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439652 11.963530 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.649312384649988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8077 % Double Excitation Contribution : 13.1923 % ||T1||/||T2|| : 2.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.926402 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.076319 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.320710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.186341 Printed all double excitations greater than 0.072642 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.452337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4079455036 11.1007618362 2 0.8249101948 22.4469482499 3 1.4453032631 39.3287023921 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.681018535546315 @@ 7 2 -198.264053844368021 @@ 7 3 -197.643660776086705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3891 % Double Excitation Contribution (+/-): 0.1355 % / 2.4754 % ||T1||/||T2|| : 6.1074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.979814 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.136118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8781 % Double Excitation Contribution (+/-): 1.2538 % / 78.8681 % ||T1||/||T2|| : 0.4981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.125243 | | 5 3 | 1 1 | 8 | | 0.416738 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.864626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.089170 Printed all double excitations greater than 0.179022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9493 % Double Excitation Contribution (+/-): 0.1661 % / 1.8847 % ||T1||/||T2|| : 6.9111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.778776 | | 5 3 | 2 1 | 9 | | -0.587502 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.063110 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.034324 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.037003 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.067143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028641 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= 1.445303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407953 11.100956 2 0.825133 22.453017 3 1.445312 39.328936 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.643652186616521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3912 % Double Excitation Contribution (+/-): 0.1355 % / 2.4733 % ||T1||/||T2|| : 6.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.979825 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.136041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8749 % Double Excitation Contribution (+/-): 1.2541 % / 78.8709 % ||T1||/||T2|| : 0.4980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.125284 | | 5 3 | 1 1 | 8 | | 0.416677 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.864631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.089163 Printed all double excitations greater than 0.179025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9493 % Double Excitation Contribution (+/-): 0.1661 % / 1.8846 % ||T1||/||T2|| : 6.9111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.778777 | | 5 3 | 2 1 | 9 | | -0.587503 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.063110 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.034326 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.037002 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.067139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028641 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= 0.825133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408745 11.122512 2 0.841859 22.908151 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= 0.841859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408731 11.122138 2 0.841470 22.897576 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= 0.841470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408731 11.122141 2 0.841479 22.897818 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.247484688887397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5421 % Double Excitation Contribution (+/-): 0.1356 % / 2.3223 % ||T1||/||T2|| : 6.2996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.980635 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.130656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.031356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6172 % Double Excitation Contribution (+/-): 1.2756 % / 79.1072 % ||T1||/||T2|| : 0.4940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.128255 | | 5 3 | 1 1 | 8 | | 0.411736 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.864803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.088583 Printed all double excitations greater than 0.179313 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409217 11.135363 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409217 11.135369 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 -198.679746734141986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6198 % Double Excitation Contribution (+/-): 0.1358 % / 2.2444 % ||T1||/||T2|| : 6.4041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.981054 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.127793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030856 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.388963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6257716853 17.0281137571 2 0.9545650214 25.9750355498 3 1.3873925613 37.7528720357 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.463192353860620 @@ 8 2 -198.134399017817657 @@ 8 3 -197.701571477882453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0659 % Double Excitation Contribution : 99.9341 % ||T1||/||T2|| : 0.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.013941 | | 3 6 | 1 1 | 10 | | 0.013941 | | 6 3 | 1 1 | 6 | | 0.009423 | | 7 2 | 1 1 | 4 | | -0.009423 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.700917 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.700917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.005134 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1898 % Double Excitation Contribution : 99.8102 % ||T1||/||T2|| : 0.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.025473 | | 3 6 | 1 1 | 10 | | -0.025473 | | 6 3 | 1 1 | 6 | | -0.015228 | | 7 2 | 1 1 | 4 | | -0.015228 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.696219 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.008714 Printed all double excitations greater than 0.199810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5042 % Double Excitation Contribution : 3.4958 % ||T1||/||T2|| : 5.2542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.686840 | | 3 6 | 1 1 | 10 | | 0.686840 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.077849 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.077849 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.049346 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.049346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196473 Printed all double excitations greater than 0.037394 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= 1.387393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.625806 17.029050 2 0.954669 25.977872 3 1.387391 37.752837 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.701572775672560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0659 % Double Excitation Contribution : 99.9341 % ||T1||/||T2|| : 0.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.013942 | | 3 6 | 1 1 | 10 | | 0.013942 | | 6 3 | 1 1 | 6 | | 0.009423 | | 7 2 | 1 1 | 4 | | -0.009423 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.700917 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.700917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.005134 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1898 % Double Excitation Contribution : 99.8102 % ||T1||/||T2|| : 0.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.025473 | | 3 6 | 1 1 | 10 | | -0.025473 | | 6 3 | 1 1 | 6 | | -0.015228 | | 7 2 | 1 1 | 4 | | -0.015228 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.696219 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.008714 Printed all double excitations greater than 0.199810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5042 % Double Excitation Contribution : 3.4958 % ||T1||/||T2|| : 5.2541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.686840 | | 3 6 | 1 1 | 10 | | 0.686840 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.077849 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.077849 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.049346 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.049346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196473 Printed all double excitations greater than 0.037394 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= 0.954669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634522 17.266215 2 0.979783 26.661244 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= 0.979783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634054 17.253485 2 0.978494 26.626185 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= 0.978494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634078 17.254141 2 0.978561 26.628000 Converged root to diff. -0.000067 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.110403025675765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0680 % Double Excitation Contribution : 99.9320 % ||T1||/||T2|| : 0.0261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.014241 | | 3 6 | 1 1 | 10 | | 0.014241 | | 6 3 | 1 1 | 6 | | 0.009512 | | 7 2 | 1 1 | 4 | | -0.009512 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.700935 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.700935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.005214 Printed all double excitations greater than 0.199932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2242 % Double Excitation Contribution : 99.7758 % ||T1||/||T2|| : 0.0474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.028132 | | 3 6 | 1 1 | 10 | | -0.028132 | | 6 3 | 1 1 | 6 | | -0.016123 | | 7 2 | 1 1 | 4 | | -0.016123 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.695328 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.695328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.009470 Printed all double excitations greater than 0.199776 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640137 17.419021 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640037 17.416287 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640038 17.416333 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 -198.448925568520252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0694 % Double Excitation Contribution : 99.9306 % ||T1||/||T2|| : 0.0264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.014443 | | 3 6 | 1 1 | 10 | | 0.014443 | | 6 3 | 1 1 | 6 | | 0.009581 | | 7 2 | 1 1 | 4 | | -0.009581 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.700946 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.700946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.005269 Printed all double excitations greater than 0.199931 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.346007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6312399357 17.1769124189 2 0.8625235022 23.4704584088 3 1.3441059332 36.5749829661 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.457724103488800 @@ 8 2 -198.226440536972547 @@ 8 3 -197.744858106024537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2683 % Double Excitation Contribution (+/-): 0.0656 % / 99.6661 % ||T1||/||T2|| : 0.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.028292 | | 3 6 | 1 1 | 10 | | 0.028292 | | 6 3 | 1 1 | 6 | | -0.018696 | | 7 2 | 1 1 | 4 | | -0.018696 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.699984 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.699984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010360 Printed all double excitations greater than 0.199732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5628 % Double Excitation Contribution (+/-): 0.0814 % / 99.3558 % ||T1||/||T2|| : 0.0752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.042542 | | 3 6 | 1 1 | 10 | | -0.042542 | | 6 3 | 1 1 | 6 | | 0.027382 | | 7 2 | 1 1 | 4 | | -0.027382 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.694942 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.015004 Printed all double excitations greater than 0.199436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8962 % Double Excitation Contribution (+/-): 0.3293 % / 0.7745 % ||T1||/||T2|| : 9.4656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.686975 | | 3 6 | 1 1 | 10 | | 0.686975 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.036627 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.036627 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.029247 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.029247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021012 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= 1.344106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631280 17.178011 2 0.862651 23.473924 3 1.344104 36.574924 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.744860288925480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2683 % Double Excitation Contribution (+/-): 0.0656 % / 99.6660 % ||T1||/||T2|| : 0.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.028295 | | 3 6 | 1 1 | 10 | | 0.028295 | | 6 3 | 1 1 | 6 | | -0.018696 | | 7 2 | 1 1 | 4 | | -0.018696 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.699984 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.699984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010360 Printed all double excitations greater than 0.199731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5630 % Double Excitation Contribution (+/-): 0.0814 % / 99.3556 % ||T1||/||T2|| : 0.0752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.042550 | | 3 6 | 1 1 | 10 | | -0.042550 | | 6 3 | 1 1 | 6 | | 0.027385 | | 7 2 | 1 1 | 4 | | -0.027385 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.694939 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.015006 Printed all double excitations greater than 0.199436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8962 % Double Excitation Contribution (+/-): 0.3293 % / 0.7745 % ||T1||/||T2|| : 9.4656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.686975 | | 3 6 | 1 1 | 10 | | 0.686975 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.036627 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.036627 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.029247 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.029247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021012 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= 0.862651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640632 17.432476 2 0.890695 24.237047 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= 0.890695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640131 17.418844 2 0.889270 24.198261 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= 0.889270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640156 17.419536 2 0.889342 24.200235 Converged root to diff. -0.000073 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.199621734848819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2771 % Double Excitation Contribution (+/-): 0.0653 % / 99.6576 % ||T1||/||T2|| : 0.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.028926 | | 3 6 | 1 1 | 10 | | 0.028926 | | 6 3 | 1 1 | 6 | | -0.018882 | | 7 2 | 1 1 | 4 | | -0.018882 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.699981 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.699981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010529 Printed all double excitations greater than 0.199723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6675 % Double Excitation Contribution (+/-): 0.0815 % / 99.2510 % ||T1||/||T2|| : 0.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.047218 | | 3 6 | 1 1 | 10 | | -0.047218 | | 6 3 | 1 1 | 6 | | 0.029132 | | 7 2 | 1 1 | 4 | | -0.029132 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.693716 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.693716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.016341 Printed all double excitations greater than 0.199331 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644432 17.535882 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644362 17.533975 Converged root to diff. 0.000070 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.444602286592897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2813 % Double Excitation Contribution (+/-): 0.0651 % / 99.6536 % ||T1||/||T2|| : 0.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.029209 | | 3 6 | 1 1 | 10 | | 0.029209 | | 6 3 | 1 1 | 6 | | -0.018976 | | 7 2 | 1 1 | 4 | | -0.018976 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.699979 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.699979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010607 Printed all double excitations greater than 0.199719 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6845117265 Total MP2 energy: -199.0748966174 Total CC2 energy: -199.0782708873 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0920818 | 29.71706 | 239684.249 | 94.10 | | ^1Ag | 2 | 1.5569091 | 42.36565 | 341702.050 | 98.09 | | ^1Ag | 3 | 1.5902234 | 43.27218 | 349013.681 | 92.13 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9913864 | 26.97700 | 217584.167 | 99.04 | | ^3Ag | 2 | 1.3988257 | 38.06398 | 307006.763 | 99.82 | | ^3Ag | 3 | 1.4822500 | 40.33408 | 325316.277 | 99.76 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2700874 | 7.34945 | 59277.342 | 96.93 | | ^1B3u | 2 | 1.3577428 | 36.94606 | 297990.103 | 95.38 | | ^1B3u | 3 | 1.6620100 | 45.22559 | 364769.020 | 97.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2126600 | 5.78677 | 46673.472 | 99.12 | | ^3B3u | 2 | 1.3288576 | 36.16005 | 291650.529 | 98.52 | | ^3B3u | 3 | 1.6374697 | 44.55782 | 359383.048 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2700874 | 7.34945 | 59277.342 | 96.93 | | ^1B2u | 2 | 1.3577428 | 36.94606 | 297990.103 | 95.38 | | ^1B2u | 3 | 1.6620100 | 45.22559 | 364769.020 | 97.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2126600 | 5.78677 | 46673.472 | 99.12 | | ^3B2u | 2 | 1.3288576 | 36.16005 | 291650.529 | 98.52 | | ^3B2u | 3 | 1.6374697 | 44.55782 | 359383.048 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.5425174 | 41.97403 | 338543.424 | 99.03 | | ^1B1g | 2 | 1.5569096 | 42.36567 | 341702.160 | 97.41 | | ^1B1g | 3 | 1.5971363 | 43.46029 | 350530.890 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4822509 | 40.33410 | 325316.464 | 99.76 | | ^3B1g | 2 | 1.5417884 | 41.95420 | 338383.438 | 99.41 | | ^3B1g | 3 | 1.5940810 | 43.37715 | 349860.329 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7034429 | 19.14166 | 154387.872 | 97.27 | | ^1B1u | 2 | 1.3912252 | 37.85716 | 305338.630 | 96.79 | | ^1B1u | 3 | 1.4105264 | 38.38237 | 309574.750 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4183966 | 11.38515 | 91827.447 | 99.58 | | ^3B1u | 2 | 1.2673282 | 34.48575 | 278146.386 | 99.27 | | ^3B1u | 3 | 1.3435105 | 36.55878 | 294866.458 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4643758 | 12.63631 | 101918.701 | 95.67 | | ^1B2g | 2 | 1.5199165 | 41.35903 | 333583.108 | 97.51 | | ^1B2g | 3 | 1.5783864 | 42.95008 | 346415.777 | 90.97 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4199898 | 11.42850 | 92177.102 | 98.93 | | ^3B2g | 2 | 1.4638713 | 39.83396 | 321282.615 | 99.35 | | ^3B2g | 3 | 1.5747781 | 42.85189 | 345623.845 | 96.53 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4643758 | 12.63631 | 101918.701 | 95.67 | | ^1B3g | 2 | 1.5199165 | 41.35903 | 333583.108 | 97.51 | | ^1B3g | 3 | 1.5783864 | 42.95008 | 346415.777 | 90.97 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4199898 | 11.42850 | 92177.102 | 98.93 | | ^3B3g | 2 | 1.4638713 | 39.83396 | 321282.615 | 99.35 | | ^3B3g | 3 | 1.5747781 | 42.85189 | 345623.845 | 96.53 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3837688 | 37.65426 | 303702.138 | 96.99 | | ^1Au | 2 | 1.3912254 | 37.85717 | 305338.674 | 96.79 | | ^1Au | 3 | 1.7571800 | 47.81530 | 385656.425 | 94.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3435098 | 36.55876 | 294866.309 | 98.97 | | ^3Au | 2 | 1.3840169 | 37.66101 | 303756.589 | 98.72 | | ^3Au | 3 | 1.7339312 | 47.18267 | 380553.913 | 97.36 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.9861890828 2 ^1Ag -197.5213617778 3 ^1Ag -197.4880475330 1 ^3Ag -198.0868844688 2 ^3Ag -197.6794451374 3 ^3Ag -197.5960208545 1 ^1B3u -198.8081834419 2 ^1B3u -197.7205280650 3 ^1B3u -197.4162609265 1 ^3B3u -198.8656108983 2 ^3B3u -197.7494132897 3 ^3B3u -197.4408012235 1 ^1B2u -198.8081834419 2 ^1B2u -197.7205280650 3 ^1B2u -197.4162609265 1 ^3B2u -198.8656108983 2 ^3B2u -197.7494132897 3 ^3B2u -197.4408012235 1 ^1B1g -197.5357535334 2 ^1B1g -197.5213612771 3 ^1B1g -197.4811346234 1 ^3B1g -197.5960199983 2 ^3B1g -197.5364824872 3 ^3B1g -197.4841899242 1 ^1B1u -198.3748279751 2 ^1B1u -197.6870457106 3 ^1B1u -197.6677445291 1 ^3B1u -198.6598742486 2 ^3B1u -197.8109426919 3 ^3B1u -197.7347604357 1 ^1B2g -198.6138951141 2 ^1B2g -197.5583543983 3 ^1B2g -197.4998844558 1 ^3B2g -198.6582811038 2 ^3B2g -197.6143995682 3 ^3B2g -197.5034927642 1 ^1B3g -198.6138951141 2 ^1B3g -197.5583543983 3 ^1B3g -197.4998844558 1 ^3B3g -198.6582811038 2 ^3B3g -197.6143995682 3 ^3B3g -197.5034927642 1 ^1Au -197.6945021179 2 ^1Au -197.6870455090 3 ^1Au -197.3210909072 1 ^3Au -197.7347611156 2 ^3Au -197.6942540211 3 ^3Au -197.3443396602 Total SCF energy: -198.6845117265 Total RSTAR energy: -199.0782708873 Total CCSD energy: -199.0821133290 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6647484 | 18.08872 | 145895.412 | 0.15 | | ^1Ag | 2 | 0.6744073 | 18.35156 | 148015.296 | 1.31 | | ^1Ag | 3 | 1.0332372 | 28.11581 | 226769.353 | 81.08 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9816874 | 26.71307 | 215455.489 | 98.72 | | ^3Ag | 2 | 1.3899836 | 37.82338 | 305066.135 | 99.64 | | ^3Ag | 3 | 1.4739075 | 40.10706 | 323485.309 | 99.58 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2669365 | 7.26371 | 58585.783 | 95.50 | | ^1B3u | 2 | 1.1877166 | 32.31941 | 260673.653 | 4.06 | | ^1B3u | 3 | 1.3553475 | 36.88088 | 297464.400 | 92.29 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2097646 | 5.70798 | 46038.004 | 98.92 | | ^3B3u | 2 | 1.1438227 | 31.12500 | 251040.066 | 9.68 | | ^3B3u | 3 | 1.3237878 | 36.02210 | 290537.830 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2669365 | 7.26371 | 58585.783 | 95.50 | | ^1B2u | 2 | 1.1877166 | 32.31941 | 260673.653 | 4.06 | | ^1B2u | 3 | 1.3553475 | 36.88088 | 297464.400 | 92.29 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2097646 | 5.70798 | 46038.004 | 98.92 | | ^3B2u | 2 | 1.1438227 | 31.12500 | 251040.066 | 9.68 | | ^3B2u | 3 | 1.3237878 | 36.02210 | 290537.830 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6647476 | 18.08870 | 145895.239 | 0.08 | | ^1B1g | 2 | 1.2688308 | 34.52664 | 278476.166 | 0.79 | | ^1B1g | 3 | 1.5356775 | 41.78791 | 337042.258 | 98.69 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6453107 | 17.55980 | 141629.320 | 0.31 | | ^3B1g | 2 | 1.1939287 | 32.48845 | 262037.058 | 2.26 | | ^3B1g | 3 | 1.4739068 | 40.10704 | 323485.153 | 99.58 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7003922 | 19.05864 | 153718.309 | 95.83 | | ^1B1u | 2 | 1.1821633 | 32.16830 | 259454.843 | 1.06 | | ^1B1u | 3 | 1.1917432 | 32.42898 | 261557.405 | 14.98 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4105629 | 11.17199 | 90108.147 | 99.51 | | ^3B1u | 2 | 0.7452984 | 20.28060 | 163574.097 | 0.38 | | ^3B1u | 3 | 0.7482037 | 20.35966 | 164211.719 | 0.69 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4465553 | 12.15139 | 98007.558 | 90.46 | | ^1B2g | 2 | 1.0311035 | 28.05775 | 226301.051 | 8.16 | | ^1B2g | 3 | 1.5114252 | 41.12797 | 331719.488 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4123443 | 11.22046 | 90499.117 | 98.27 | | ^3B2g | 2 | 0.9588831 | 26.09254 | 210450.524 | 16.60 | | ^3B2g | 3 | 1.4523369 | 39.52010 | 318751.111 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4465553 | 12.15139 | 98007.558 | 90.46 | | ^1B3g | 2 | 1.0311035 | 28.05775 | 226301.051 | 8.16 | | ^1B3g | 3 | 1.5114252 | 41.12797 | 331719.488 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4123443 | 11.22046 | 90499.117 | 98.27 | | ^3B3g | 2 | 0.9588831 | 26.09254 | 210450.524 | 16.60 | | ^3B3g | 3 | 1.4523369 | 39.52010 | 318751.111 | 98.81 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7413885 | 20.17421 | 162715.968 | 0.09 | | ^1Au | 2 | 1.1821633 | 32.16830 | 259454.843 | 1.06 | | ^1Au | 3 | 1.3889630 | 37.79561 | 304842.144 | 97.09 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7452984 | 20.28060 | 163574.100 | 0.38 | | ^3Au | 2 | 1.0933006 | 29.75022 | 239951.735 | 2.52 | | ^3Au | 3 | 1.3460067 | 36.62670 | 295414.316 | 99.10 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4173649131 2 ^1Ag -198.4077060095 3 ^1Ag -198.0488761242 1 ^3Ag -198.1004258820 2 ^3Ag -197.6921297311 3 ^3Ag -197.6082057966 1 ^1B3u -198.8151768569 2 ^1B3u -197.8943967625 3 ^1B3u -197.7267657850 1 ^3B3u -198.8723487468 2 ^3B3u -197.9382906148 3 ^3B3u -197.7583255598 1 ^1B2u -198.8151768569 2 ^1B2u -197.8943967625 3 ^1B2u -197.7267657850 1 ^3B2u -198.8723487468 2 ^3B2u -197.9382906148 3 ^3B2u -197.7583255598 1 ^1B1g -198.4173657030 2 ^1B1g -197.8132825432 3 ^1B1g -197.5464357951 1 ^3B1g -198.4368026590 2 ^3B1g -197.8881846319 3 ^3B1g -197.6082065106 1 ^1B1u -198.3817211735 2 ^1B1u -197.8999500719 3 ^1B1u -197.8903700928 1 ^3B1u -198.6715503968 2 ^3B1u -198.3368148955 3 ^3B1u -198.3339096783 1 ^1B2g -198.6355580345 2 ^1B2g -198.0510098609 3 ^1B2g -197.5706881165 1 ^3B2g -198.6697690102 2 ^3B2g -198.1232301798 3 ^3B2g -197.6297763930 1 ^1B3g -198.6355580345 2 ^1B3g -198.0510098609 3 ^1B3g -197.5706881165 1 ^3B3g -198.6697690102 2 ^3B3g -198.1232301798 3 ^3B3g -197.6297763930 1 ^1Au -198.3407248192 2 ^1Au -197.8999500719 3 ^1Au -197.6931503092 1 ^3Au -198.3368148855 2 ^3Au -197.9888127689 3 ^3Au -197.7361066526 Total SCF energy: -198.6845117265 Total RSTAR energy: -199.0821133290 Total CC3 energy: -199.0889640392 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5498688 | 14.96269 | 120682.246 | 0.12 | | ^1Ag | 2 | 0.5656282 | 15.39153 | 124141.034 | 0.88 | | ^1Ag | 3 | 0.9874433 | 26.86970 | 216718.742 | 64.68 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9810579 | 26.69594 | 215317.312 | 98.57 | | ^3Ag | 2 | 1.3868737 | 37.73875 | 304383.600 | 99.57 | | ^3Ag | 3 | 1.4698173 | 39.99576 | 322587.600 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2657604 | 7.23171 | 58327.661 | 94.70 | | ^1B3u | 2 | 1.0710195 | 29.14392 | 235061.607 | 3.07 | | ^1B3u | 3 | 1.3494710 | 36.72097 | 296174.643 | 88.45 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2097287 | 5.70701 | 46030.136 | 98.77 | | ^3B3u | 2 | 1.0272229 | 27.95216 | 225449.361 | 6.68 | | ^3B3u | 3 | 1.3077216 | 35.58491 | 287011.703 | 80.46 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2657604 | 7.23171 | 58327.661 | 94.70 | | ^1B2u | 2 | 1.0710195 | 29.14392 | 235061.607 | 3.07 | | ^1B2u | 3 | 1.3494710 | 36.72097 | 296174.643 | 88.45 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2097287 | 5.70701 | 46030.136 | 98.77 | | ^3B2u | 2 | 1.0272229 | 27.95216 | 225449.361 | 6.68 | | ^3B2u | 3 | 1.3077216 | 35.58491 | 287011.703 | 80.46 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5498683 | 14.96268 | 120682.147 | 0.06 | | ^1B1g | 2 | 1.0785688 | 29.34935 | 236718.494 | 0.22 | | ^1B1g | 3 | 1.5319214 | 41.68570 | 336217.872 | 98.61 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5241643 | 14.26324 | 115040.766 | 0.23 | | ^3B1g | 2 | 1.0092289 | 27.46252 | 221500.147 | 0.69 | | ^3B1g | 3 | 1.4698173 | 39.99576 | 322587.605 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6901972 | 18.78122 | 151480.767 | 95.36 | | ^1B1u | 2 | 0.9785577 | 26.62791 | 214768.593 | 0.22 | | ^1B1u | 3 | 1.0219853 | 27.80963 | 224299.844 | 5.54 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4103770 | 11.16693 | 90067.333 | 99.48 | | ^3B1u | 2 | 0.6443625 | 17.53400 | 141421.218 | 0.28 | | ^3B1u | 3 | 0.6477630 | 17.62653 | 142167.550 | 0.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4396517 | 11.96353 | 96492.384 | 86.81 | | ^1B2g | 2 | 0.9191257 | 25.01068 | 201724.772 | 10.19 | | ^1B2g | 3 | 1.4758922 | 40.16107 | 323920.904 | 11.38 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4092173 | 11.13537 | 89812.816 | 97.62 | | ^3B2g | 2 | 0.8414794 | 22.89782 | 184683.369 | 19.62 | | ^3B2g | 3 | 1.4453119 | 39.32894 | 317209.283 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4396517 | 11.96353 | 96492.384 | 86.81 | | ^1B3g | 2 | 0.9191257 | 25.01068 | 201724.772 | 10.19 | | ^1B3g | 3 | 1.4758922 | 40.16107 | 323920.904 | 11.38 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4092173 | 11.13537 | 89812.816 | 97.62 | | ^3B3g | 2 | 0.8414794 | 22.89782 | 184683.369 | 19.62 | | ^3B3g | 3 | 1.4453119 | 39.32894 | 317209.283 | 97.95 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6400385 | 17.41633 | 140472.206 | 0.07 | | ^1Au | 2 | 0.9785610 | 26.62800 | 214769.316 | 0.22 | | ^1Au | 3 | 1.3873913 | 37.75284 | 304497.183 | 96.50 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6443618 | 17.53398 | 141421.057 | 0.28 | | ^3Au | 2 | 0.8893423 | 24.20024 | 195188.073 | 0.67 | | ^3Au | 3 | 1.3441038 | 36.57492 | 294996.672 | 98.90 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5390952612 2 ^1Ag -198.5233358623 3 ^1Ag -198.1015207838 1 ^3Ag -198.1079061717 2 ^3Ag -197.7020902984 3 ^3Ag -197.6191467714 1 ^1B3u -198.8232036589 2 ^1B3u -198.0179445414 3 ^1B3u -197.7394930615 1 ^3B3u -198.8792353058 2 ^3B3u -198.0617411598 3 ^3B3u -197.7812424866 1 ^1B2u -198.8232036589 2 ^1B2u -198.0179445414 3 ^1B2u -197.7394930615 1 ^3B2u -198.8792353058 2 ^3B2u -198.0617411598 3 ^3B2u -197.7812424866 1 ^1B1g -198.5390957114 2 ^1B1g -198.0103952103 3 ^1B1g -197.5570426820 1 ^3B1g -198.5647997375 2 ^3B1g -198.0797350994 3 ^3B1g -197.6191467495 1 ^1B1u -198.3987668752 2 ^1B1u -198.1104063170 3 ^1B1u -198.0669787412 1 ^3B1u -198.6785870691 2 ^3B1u -198.4446015516 3 ^3B1u -198.4412010138 1 ^1B2g -198.6493123846 2 ^1B2g -198.1698383392 3 ^1B2g -197.6130717928 1 ^3B2g -198.6797467341 2 ^3B2g -198.2474846889 3 ^3B2g -197.6436521866 1 ^1B3g -198.6493123846 2 ^1B3g -198.1698383392 3 ^1B3g -197.6130717928 1 ^3B3g -198.6797467341 2 ^3B3g -198.2474846889 3 ^3B3g -197.6436521866 1 ^1Au -198.4489255685 2 ^1Au -198.1104030257 3 ^1Au -197.7015727757 1 ^3Au -198.4446022866 2 ^3Au -198.1996217348 3 ^3Au -197.7448602889 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2114.912 369.541 Date and time (Linux) : Wed Oct 9 09:54:03 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 35 minutes 15 seconds Total wall time used in DALTON: 6 minutes 10 seconds Date and time (Linux) : Wed Oct 9 09:54:03 2019 Host name : nazare077.cluster