************************************************************************ *************** 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 09:45:54 2019 Host name : nazare014.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 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.05000000 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 1.0500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000 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: 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.730809 0.000000 1.000000 0.000000 IC 11.730809 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 43081.34 MHz ( 1.437039 cm-1) @ Nuclear repulsion energy : 38.571428571429 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.394480 -1.977495 -0.759745 Huckel EHT eigenvalues for symmetry : 2 -0.851305 Huckel EHT eigenvalues for symmetry : 3 -0.851305 Huckel EHT eigenvalues for symmetry : 5 -26.395641 -1.375592 -0.467446 Huckel EHT eigenvalues for symmetry : 6 -0.608695 Huckel EHT eigenvalues for symmetry : 7 -0.608695 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:45:54 2019 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -198.345775398 2.97D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997983 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.593855092 5.66D-01 -2.48D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990561 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.606867863 1.51D-01 -1.30D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995643 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.607902410 3.52D-02 -1.03D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993991 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.607965693 4.13D-03 -6.33D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994260 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.607966585 4.88D-04 -8.92D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994234 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.607966601 4.32D-05 -1.64D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994235 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.607966601 3.69D-06 -1.25D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994235 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.607966601 3.54D-07 -8.53D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.607966601277 3.54D-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 -26.39129767 -2.01751179 -0.87125991 1.46527936 1.54039766 3.73433228 3.95380405 7.51427490 2 B3u -0.90977796 1.35089627 3.29594813 3 B2u -0.90977796 1.35089627 3.29594813 4 B1g 3.73433228 5 B1u -26.39066733 -1.39238481 0.46100683 1.30806714 2.34323770 4.03152499 5.55298843 8.32857586 6 B2g -0.57502446 1.49075711 4.76399731 7 B3g -0.57502446 1.49075711 4.76399731 8 Au 4.03152499 E(LUMO) : 0.46100683 au (symmetry 5) - E(HOMO) : -0.57502446 au (symmetry 6) ------------------------------------------ gap : 1.03603129 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.023 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.607966601277 @ Nuclear repulsion: 38.571428571429 @ Electronic energy: -237.179395172706 @ Final gradient norm: 0.000000354140 Date and time (Linux) : Wed Oct 9 09:45:54 2019 Host name : nazare014.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7076 -0.0013 -0.0078 -0.1376 -0.3628 -0.0000 0.1356 2 F :s 0.0035 0.6418 0.2106 -0.6743 -1.5101 -0.0000 0.6631 3 F :s -0.0010 -0.0926 0.1489 1.0093 1.7745 0.0000 -0.5306 4 F :pz -0.0017 -0.2219 0.6752 -0.8090 0.3169 0.0000 -0.4489 5 F :pz 0.0013 0.0596 -0.0633 1.1043 -0.4784 -0.0000 0.4503 6 F :dxx -0.0005 -0.0032 0.0034 -0.0527 -0.0608 0.3489 0.1847 7 F :dyy -0.0005 -0.0032 0.0034 -0.0527 -0.0608 -0.3489 0.1847 8 F :dzz -0.0007 0.0188 -0.0257 0.0050 -0.1703 0.0000 -0.3646 Orbital 8 1 F :s 0.3641 2 F :s 2.7778 3 F :s -0.8661 5 F :pz -0.0516 6 F :dxx -0.5950 7 F :dyy -0.5950 8 F :dzz -0.4879 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6747 -0.9569 0.0799 2 F :px -0.0359 1.0633 0.0065 3 F :dxz -0.0266 0.0239 0.6569 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6747 -0.9569 0.0799 2 F :py -0.0359 1.0633 0.0065 3 F :dyz -0.0266 0.0239 0.6569 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6978 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 0.0019 0.0096 0.0023 0.5836 -0.0000 -0.2073 2 F :s 0.0029 0.7150 -0.3473 -0.0918 2.2597 -0.0000 -0.5282 3 F :s -0.0022 0.0690 -0.7634 -0.7933 -4.6081 0.0000 2.1061 4 F :pz -0.0016 0.1666 0.6727 -0.9557 -0.0839 -0.0000 -0.3223 5 F :pz 0.0018 -0.0448 0.6899 1.7499 1.5650 -0.0000 -0.9025 6 F :dxx -0.0004 0.0016 -0.0012 0.0038 0.0945 -0.3584 -0.3191 7 F :dyy -0.0004 0.0016 -0.0012 0.0038 0.0945 0.3584 -0.3191 8 F :dzz -0.0004 -0.0066 0.0126 -0.0464 0.1177 -0.0000 0.5026 Orbital 8 1 F :s 0.3024 2 F :s 2.6083 3 F :s 0.2481 4 F :pz 0.1550 5 F :pz -0.5659 6 F :dxx -0.6038 7 F :dyy -0.6038 8 F :dzz -0.6913 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7638 -0.9064 0.0416 2 F :px 0.0447 1.4425 -0.2504 3 F :dxz 0.0017 0.0172 0.7910 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7638 -0.9064 0.0416 2 F :py 0.0447 1.4425 -0.2504 3 F :dyz 0.0017 0.0172 0.7910 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7168 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 09:45:54 2019 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* 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 : -198.9808821881171070 Iter. 1: Coupled cluster CC2 energy : -198.9808629037379433 Iter. 2: Coupled cluster CC2 energy : -198.9825270123525343 Iter. 3: Coupled cluster CC2 energy : -198.9826424808886713 Iter. 4: Coupled cluster CC2 energy : -198.9826382667469318 Iter. 5: Coupled cluster CC2 energy : -198.9826377618573758 Iter. 6: Coupled cluster CC2 energy : -198.9826382555348800 Iter. 7: Coupled cluster CC2 energy : -198.9826382411273755 Iter. 8: Coupled cluster CC2 energy : -198.9826382425841302 CC2 energy converged to within 0.10D-07 is -198.982638242584 Final 2-norm of the CC vector function: 4.60988680D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6079666013 Total MP2 energy: -198.9808821881 Total CC2 energy: -198.9826382426 +--------------------------------------------+ ! 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. 32 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2459307495 33.9035003237 2 1.5214141071 41.3997838094 3 1.6117817741 43.8588131175 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.736707493083998 @@ 1 2 -197.461224135532774 @@ 1 3 -197.370856468489336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.9035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8299 % Double Excitation Contribution : 4.1701 % ||T1||/||T2|| : 4.7938 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 | | 0.966278 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.041069 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.095831 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.051684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0786 % Double Excitation Contribution : 1.9214 % ||T1||/||T2|| : 7.1445 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 | | 0.684607 | | 7 7 | 1 1 | 34 | | -0.684607 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.038642 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.038642 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.031604 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.031604 | | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.030683 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.030683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3395 % Double Excitation Contribution : 4.6605 % ||T1||/||T2|| : 4.5229 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 | | -0.329175 | | 3 3 | 1 1 | 18 | | -0.329175 | | 6 6 | 1 1 | 32 | | 0.593860 | | 7 7 | 1 1 | 34 | | 0.593860 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.060947 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | 0.060947 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.069180 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.069180 | | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.071576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195284 Printed all double excitations greater than 0.043176 -------------------------- 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 1.1501406388 31.2969188182 2 1.3922552452 37.8851923954 3 1.4614321993 39.7675930733 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.832497603773390 @@ 1 2 -197.590382997386513 @@ 1 3 -197.521206043235964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1483 % Double Excitation Contribution (+/-): 0.2132 % / 0.6385 % ||T1||/||T2|| : 10.7895 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 | | 0.970219 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.027263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6838 % Double Excitation Contribution (+/-): 0.1181 % / 0.1981 % ||T1||/||T2|| : 17.7560 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 | | 0.325571 | | 3 3 | 1 1 | 18 | | 0.325571 | | 6 6 | 1 1 | 32 | | 0.601027 | | 7 7 | 1 1 | 34 | | 0.601027 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011976 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5392 % Double Excitation Contribution (+/-): 0.1504 % / 0.3104 % ||T1||/||T2|| : 14.6972 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 | | -0.268766 | | 3 3 | 1 1 | 18 | | 0.268766 | | 6 6 | 1 1 | 32 | | -0.652184 | | 7 7 | 1 1 | 34 | | 0.652184 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | -0.014634 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014739 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.014634 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199539 Printed all double excitations greater than 0.013577 ******************************************************************************* -------------------------- 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. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4430116348 12.0549598049 2 1.2959121282 35.2635628238 3 1.7127915269 46.6074283088 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.539626607750449 @@ 2 2 -197.686726114348744 @@ 2 3 -197.269846715731461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7499 % Double Excitation Contribution : 2.2501 % ||T1||/||T2|| : 6.5910 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 | | 0.977715 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.040765 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.065586 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.037103 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.036811 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.037940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197737 Printed all double excitations greater than 0.030001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4801 % Double Excitation Contribution : 3.5199 % ||T1||/||T2|| : 5.2355 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 | | 0.966867 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.044588 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.049193 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.044303 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.055084 | | 5 5 2 1 | 3 1 1 3 | 9 13 | 1389 | -0.038224 | | 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | -0.037939 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.068018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9338 % Double Excitation Contribution : 2.0662 % ||T1||/||T2|| : 6.8846 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 | | 0.986804 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.054095 | | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.058923 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.028920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028749 ******************************************************************************* -------------------------- 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. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3765934299 10.2476285116 2 1.2682110694 34.5097786701 3 1.6859533292 45.8771238018 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.606044812696695 @@ 2 2 -197.714427173134283 @@ 2 3 -197.296684913350816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2890 % Double Excitation Contribution (+/-): 0.2007 % / 0.5103 % ||T1||/||T2|| : 11.8172 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 | | 0.983460 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.017095 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.030254 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024013 | | 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.017991 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.018382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.016864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8635 % Double Excitation Contribution (+/-): 0.3568 % / 0.7797 % ||T1||/||T2|| : 9.3267 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 | | 0.969111 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.022541 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.021727 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.030445 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.026557 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.031603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3274 % Double Excitation Contribution (+/-): 0.2047 % / 0.4679 % ||T1||/||T2|| : 12.1521 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 | | 0.967160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.019849 | | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.018159 | | 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | 0.021279 | | 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.024358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016403 ******************************************************************************* -------------------------- 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. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4430116348 12.0549598049 2 1.2959121282 35.2635628238 3 1.7127915269 46.6074283088 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.539626607750421 @@ 3 2 -197.686726114348744 @@ 3 3 -197.269846715731433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7499 % Double Excitation Contribution : 2.2501 % ||T1||/||T2|| : 6.5910 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 | | 0.977715 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.040765 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.065586 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.037940 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.036811 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.037103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197737 Printed all double excitations greater than 0.030001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4801 % Double Excitation Contribution : 3.5199 % ||T1||/||T2|| : 5.2355 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 | | 0.966867 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.044303 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.044588 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.049193 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.055084 | | 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | -0.037939 | | 7 5 1 1 | 1 3 1 3 | 1 15 | 1427 | -0.038224 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.068018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196449 Printed all double excitations greater than 0.037523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9338 % Double Excitation Contribution : 2.0662 % ||T1||/||T2|| : 6.8846 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 | | 0.986804 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.054095 | | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.058923 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.028920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028749 ******************************************************************************* -------------------------- 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. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3765934299 10.2476285116 2 1.2682110694 34.5097786701 3 1.6859533292 45.8771238018 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.606044812696695 @@ 3 2 -197.714427173134283 @@ 3 3 -197.296684913350788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2890 % Double Excitation Contribution (+/-): 0.2007 % / 0.5103 % ||T1||/||T2|| : 11.8172 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 | | 0.983460 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.017095 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.030254 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.018382 | | 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.017991 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.016864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8635 % Double Excitation Contribution (+/-): 0.3568 % / 0.7797 % ||T1||/||T2|| : 9.3267 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 | | 0.969111 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.021727 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.022541 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.030445 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.026557 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.031603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3274 % Double Excitation Contribution (+/-): 0.2047 % / 0.4679 % ||T1||/||T2|| : 12.1521 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 | | 0.967160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.019849 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.018159 | | 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | 0.021279 | | 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.024358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016403 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.421 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.5100280898 41.0899545207 2 1.5214141334 41.3997845275 3 1.6849712628 45.8504004154 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.472610152737417 @@ 4 2 -197.461224109142989 @@ 4 3 -197.297666979762056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 41.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2534 % Double Excitation Contribution : 1.7466 % ||T1||/||T2|| : 7.5003 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 | | 0.675923 | | 7 6 | 1 1 | 10 | | -0.675923 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.035935 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.035935 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.027575 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.027575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8113 % Double Excitation Contribution : 2.1887 % ||T1||/||T2|| : 6.6850 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 | | 0.683674 | | 7 6 | 1 1 | 10 | | 0.683674 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.042781 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.038593 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.038593 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.031556 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.031556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5087 % Double Excitation Contribution : 4.4913 % ||T1||/||T2|| : 4.6114 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 | | -0.671961 | | 3 2 | 1 1 | 4 | | 0.671961 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.048532 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.048532 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.042584 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.075398 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.042584 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.075398 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.042584 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.042584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042385 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4614322230 39.7675937174 2 1.5103563764 41.0988876529 3 1.6662881512 45.3420070863 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.521206019564630 @@ 4 2 -197.472281866158426 @@ 4 3 -197.316350091404331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5392 % Double Excitation Contribution (+/-): 0.1504 % / 0.3104 % ||T1||/||T2|| : 14.6971 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 | | 0.268764 | | 3 2 | 1 1 | 4 | | 0.268764 | | 6 7 | 1 1 | 12 | | 0.652184 | | 7 6 | 1 1 | 10 | | 0.652184 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.014634 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014739 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.014634 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199539 Printed all double excitations greater than 0.013577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2794 % Double Excitation Contribution (+/-): 0.2299 % / 0.4907 % ||T1||/||T2|| : 11.7376 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 | | -0.679559 | | 7 6 | 1 1 | 10 | | 0.679559 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.020854 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.017828 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.018080 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.017828 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.018080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9820 % Double Excitation Contribution (+/-): 0.7710 % / 1.2469 % ||T1||/||T2|| : 6.9681 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 | | -0.653647 | | 3 2 | 1 1 | 4 | | -0.653647 | | 6 7 | 1 1 | 12 | | 0.250171 | | 7 6 | 1 1 | 10 | | 0.250171 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.037234 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.037234 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.039527 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.039527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028411 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8941151836 24.3301117894 2 1.3647901259 37.1378284814 3 1.4683397989 39.9555584182 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.088523058964057 @@ 5 2 -197.617848116701424 @@ 5 3 -197.514298443701165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5469 % Double Excitation Contribution : 2.4531 % ||T1||/||T2|| : 6.3059 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 | | 0.957336 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.084397 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.048710 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.038656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7402 % Double Excitation Contribution : 2.2598 % ||T1||/||T2|| : 6.5767 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 | | 0.696235 | | 3 7 | 1 1 | 35 | | -0.696235 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.043376 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.043376 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.033783 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.033783 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.043191 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.043191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197727 Printed all double excitations greater than 0.030065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6198 % Double Excitation Contribution : 3.3802 % ||T1||/||T2|| : 5.3464 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 | | 0.602102 | | 3 7 | 1 1 | 35 | | 0.602102 | | 5 1 | 1 2 | 7 | | -0.221599 | | 5 1 | 2 3 | 14 | | -0.385883 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.057939 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.057939 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.040257 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042574 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196591 Printed all double excitations greater than 0.036770 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6859195770 18.6648211462 2 1.2524775284 34.0816472399 3 1.3168496022 35.8333004714 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.296718665610172 @@ 5 2 -197.730160714175241 @@ 5 3 -197.665788640412984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5308 % Double Excitation Contribution (+/-): 0.1364 % / 0.3328 % ||T1||/||T2|| : 14.5644 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 | | 0.981117 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4519 % Double Excitation Contribution (+/-): 0.2097 % / 0.3385 % ||T1||/||T2|| : 13.4697 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 | | 0.672983 | | 3 7 | 1 1 | 35 | | 0.672983 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.019183 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.019183 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.015862 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.015862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2688 % Double Excitation Contribution (+/-): 0.2656 % / 0.4656 % ||T1||/||T2|| : 11.6519 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 | | -0.695560 | | 3 7 | 1 1 | 35 | | 0.695560 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.020004 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.020004 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | 0.019604 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.019604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017102 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7491478179 20.3853491022 2 1.4665237957 39.9061424565 3 1.5290633816 41.6079311590 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.233490424709515 @@ 6 2 -197.516114446932761 @@ 6 3 -197.453574860951306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7055 % Double Excitation Contribution : 3.2945 % ||T1||/||T2|| : 5.4179 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 | | 0.972709 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.055266 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.095252 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.048389 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.055922 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.047812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196678 Printed all double excitations greater than 0.036302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6419 % Double Excitation Contribution : 2.3581 % ||T1||/||T2|| : 6.4348 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 | | 0.913368 | | 1 6 | 2 1 | 19 | | -0.217536 | | 5 2 | 2 1 | 8 | | 0.305513 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.057625 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.038533 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.032563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197628 Printed all double excitations greater than 0.030712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4040 % Double Excitation Contribution : 2.5960 % ||T1||/||T2|| : 6.1254 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 | | 0.959277 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.036538 | | 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.061393 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.053159 | | 2 5 6 6 | 2 6 1 1 | 34 22 | 790 | -0.035892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032224 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6940417260 18.8858360648 2 1.4260856873 38.8057655546 3 1.5010097767 40.8445537362 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.288596516550911 @@ 6 2 -197.556552555242746 @@ 6 3 -197.481628465902162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1081 % Double Excitation Contribution (+/-): 0.2232 % / 0.6687 % ||T1||/||T2|| : 10.5415 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 | | 0.982563 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.040423 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.023006 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.027325 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.023183 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.021370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3430 % Double Excitation Contribution (+/-): 0.1980 % / 0.4590 % ||T1||/||T2|| : 12.2967 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 | | 0.908240 | | 5 2 | 2 1 | 8 | | 0.381560 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.024768 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.022997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1208 % Double Excitation Contribution (+/-): 0.2975 % / 0.5817 % ||T1||/||T2|| : 10.6178 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 | | 0.982174 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | 0.030940 | | 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.030471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018753 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7491478179 20.3853491022 2 1.4665237957 39.9061424565 3 1.5290633816 41.6079311590 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.233490424709515 @@ 7 2 -197.516114446932761 @@ 7 3 -197.453574860951306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7055 % Double Excitation Contribution : 3.2945 % ||T1||/||T2|| : 5.4179 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 | | 0.972709 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.055266 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.095252 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.048389 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.055922 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.047812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196678 Printed all double excitations greater than 0.036302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6419 % Double Excitation Contribution : 2.3581 % ||T1||/||T2|| : 6.4348 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 | | 0.913368 | | 1 7 | 2 1 | 20 | | -0.217536 | | 5 3 | 2 1 | 9 | | 0.305513 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.057625 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.038533 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.032563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197628 Printed all double excitations greater than 0.030712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4040 % Double Excitation Contribution : 2.5960 % ||T1||/||T2|| : 6.1254 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 | | 0.959277 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.036538 | | 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.061393 | | 1 5 5 7 | 3 4 1 1 | 25 21 | 745 | -0.035892 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.053159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032224 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6940417260 18.8858360648 2 1.4260856873 38.8057655546 3 1.5010097767 40.8445537362 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.288596516550911 @@ 7 2 -197.556552555242746 @@ 7 3 -197.481628465902162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1081 % Double Excitation Contribution (+/-): 0.2232 % / 0.6687 % ||T1||/||T2|| : 10.5415 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 | | 0.982563 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.040423 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.023006 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.027325 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.021370 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.023183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3430 % Double Excitation Contribution (+/-): 0.1980 % / 0.4590 % ||T1||/||T2|| : 12.2967 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 | | 0.908240 | | 5 3 | 2 1 | 9 | | 0.381560 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.024768 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1208 % Double Excitation Contribution (+/-): 0.2975 % / 0.5817 % ||T1||/||T2|| : 10.6178 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 | | 0.982174 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | 0.030940 | | 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.030471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018753 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3578097482 36.9478827415 2 1.3647901139 37.1378281552 3 1.8372976858 49.9954132366 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.624828494413578 @@ 8 2 -197.617848128687626 @@ 8 3 -197.145340556775864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8636 % Double Excitation Contribution : 2.1364 % ||T1||/||T2|| : 6.7681 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 | | -0.695590 | | 3 6 | 1 1 | 10 | | 0.695605 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.042645 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.042645 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.032824 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.032820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7402 % Double Excitation Contribution : 2.2598 % ||T1||/||T2|| : 6.5767 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 | | 0.696227 | | 3 6 | 1 1 | 10 | | 0.696243 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.043374 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.043373 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.033785 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.033784 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.031450 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.031451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197727 Printed all double excitations greater than 0.030065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7917 % Double Excitation Contribution : 4.2083 % ||T1||/||T2|| : 4.7710 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 | | 0.690729 | | 7 2 | 1 1 | 4 | | -0.690095 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.048155 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.048202 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.069509 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.069579 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.042787 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.042755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041028 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3168498280 35.8333066164 2 1.3582087209 36.9587393411 3 1.8145237246 49.3757022270 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.665788414588690 @@ 8 2 -197.624429521706872 @@ 8 3 -197.168114518026357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2688 % Double Excitation Contribution (+/-): 0.2656 % / 0.4656 % ||T1||/||T2|| : 11.6520 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 | | 0.695559 | | 3 6 | 1 1 | 10 | | 0.695560 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.020004 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.020004 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.019604 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.019604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1304 % Double Excitation Contribution (+/-): 0.3161 % / 0.5535 % ||T1||/||T2|| : 10.6770 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 | | 0.700109 | | 3 6 | 1 1 | 10 | | -0.700108 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.021471 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.021471 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.021017 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.021017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.3757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2154 % Double Excitation Contribution (+/-): 0.6658 % / 1.1188 % ||T1||/||T2|| : 7.4185 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 | | 0.695287 | | 7 2 | 1 1 | 4 | | 0.695277 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.033721 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.035891 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.033722 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.035892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026718 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 : -198.9826382425841302 Iter. 1: Coupled cluster CCSD energy : -198.9838512228317313 Iter. 2: Coupled cluster CCSD energy : -198.9885838791306583 Iter. 3: Coupled cluster CCSD energy : -198.9887140620541288 Iter. 4: Coupled cluster CCSD energy : -198.9887676598273742 Iter. 5: Coupled cluster CCSD energy : -198.9887618287907856 Iter. 6: Coupled cluster CCSD energy : -198.9887555912193022 Iter. 7: Coupled cluster CCSD energy : -198.9887550245499597 Iter. 8: Coupled cluster CCSD energy : -198.9887549290655215 Iter. 9: Coupled cluster CCSD energy : -198.9887549245681271 CCSD energy converged to within 0.10D-07 is -198.988754924568 Final 2-norm of the CC vector function: 5.50872515D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6079666013 Total RSTAR energy: -198.9826382426 Total CCSD energy: -198.9887549246 +--------------------------------------------+ ! 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 1.0208924476 27.7798966293 2 1.0286857128 27.9919621614 3 1.2324395236 33.5363853935 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.967862476945726 @@ 1 2 -197.960069211800402 @@ 1 3 -197.756315400919931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5648 % Double Excitation Contribution : 99.4352 % ||T1||/||T2|| : 0.0754 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 | | -0.051303 | | 7 7 | 1 1 | 34 | | 0.051303 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.649345 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.649345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.015030 Printed all double excitations greater than 0.199434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9747 % Double Excitation Contribution : 90.0253 % ||T1||/||T2|| : 0.3329 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 | | -0.303869 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.613601 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.613601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.063166 Printed all double excitations greater than 0.189763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1709 % Double Excitation Contribution : 9.8291 % ||T1||/||T2|| : 3.0288 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 | | 0.937556 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.085470 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.085470 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.164678 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.071773 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.096146 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.096146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.189917 Printed all double excitations greater than 0.062703 -------------------------- 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 1.1405055475 31.0347346456 2 1.3867471456 37.7353093803 3 1.4578802849 39.6709405656 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.848249377105589 @@ 1 2 -197.602007778991947 @@ 1 3 -197.530874639628621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8882 % Double Excitation Contribution (+/-): 0.1863 % / 0.9254 % ||T1||/||T2|| : 9.4312 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 | | 0.969292 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.033045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6236 % Double Excitation Contribution (+/-): 0.1130 % / 0.2634 % ||T1||/||T2|| : 16.2684 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 | | 0.339465 | | 3 3 | 1 1 | 18 | | 0.339465 | | 6 6 | 1 1 | 32 | | 0.594174 | | 7 7 | 1 1 | 34 | | 0.594174 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 16 11 | (+) 131 | -0.002792 | | 3 1 3 1 | 1 1 1 3 | 18 11 | (+) 164 | -0.002792 | | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004161 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.002573 | | 6 1 6 1 | 1 2 1 2 | 32 7 | (+) 503 | -0.002532 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005674 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004890 | | 7 1 7 1 | 1 2 1 2 | 34 7 | (+) 568 | -0.002532 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005674 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004890 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004806 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005033 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002877 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007447 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003599 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007447 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003599 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005033 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002877 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.002647 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.002925 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.004182 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003099 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.002647 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.002925 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.004182 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003099 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011669 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004714 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.003184 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007082 | | 5 2 6 1 | 4 1 1 2 | 20 3 | (-) 823 | -0.002497 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.002851 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.006354 | | 5 2 6 1 | 2 1 1 3 | 18 5 | (-) 788 | -0.002729 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004165 | | 8 2 7 1 | 1 1 1 2 | 23 3 | (-) 886 | 0.002497 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003681 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.004398 | | 6 1 5 2 | 1 4 2 1 | 15 10 | (-) 745 | -0.002634 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002914 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004398 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.002914 | | 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.008754 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004879 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004879 | | 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.005609 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | 0.002554 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002554 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004714 | | 8 3 6 1 | 1 1 1 2 | 17 3 | (-) 1045 | 0.002497 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.003184 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007082 | | 5 3 7 1 | 4 1 1 2 | 21 3 | (-) 1119 | 0.002497 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.002851 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.006354 | | 5 3 7 1 | 2 1 1 3 | 19 5 | (-) 1082 | -0.002729 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004165 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004398 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.002914 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003681 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.004398 | | 7 1 5 3 | 1 4 2 1 | 15 11 | (-) 1022 | -0.002634 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002914 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004879 | | 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.008754 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004879 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002554 | | 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.005609 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | -0.002554 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005190 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005190 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.005862 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.003898 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.007076 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.010600 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.011235 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.005460 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007239 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.007076 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.010600 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.011235 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.005460 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007239 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003359 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.006212 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.006212 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.005817 | | 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.003164 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.007338 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.005676 | | 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.003164 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.005676 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.007338 | | 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.005936 | | 5 6 2 1 | 4 1 1 2 | 10 3 | (-) 1987 | -0.002723 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.004833 | | 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002914 | | 8 6 3 1 | 1 1 1 2 | 13 3 | (-) 2020 | 0.002723 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | 0.003345 | | 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002835 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003345 | | 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006178 | | 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | 0.002829 | | 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002829 | | 8 7 2 1 | 1 1 1 2 | 7 3 | (-) 2239 | 0.002723 | | 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.005936 | | 5 7 3 1 | 4 1 1 2 | 11 3 | (-) 2273 | 0.002723 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.004833 | | 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002914 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003345 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | -0.003345 | | 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002835 | | 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006178 | | 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002829 | | 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | -0.002829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.002454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5096 % Double Excitation Contribution (+/-): 0.1119 % / 0.3785 % ||T1||/||T2|| : 14.2452 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 | | -0.291050 | | 3 3 | 1 1 | 18 | | 0.291050 | | 6 6 | 1 1 | 32 | | -0.642434 | | 7 7 | 1 1 | 34 | | 0.642434 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.016296 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014428 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014005 ******************************************************************************* -------------------------- 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 0.4415220390 12.0144258405 2 1.2902047186 35.1082563071 3 1.6462118797 44.7957039499 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.547232885563858 @@ 2 2 -197.698550205976545 @@ 2 3 -197.342543044855489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0916 % Double Excitation Contribution : 2.9084 % ||T1||/||T2|| : 5.7778 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 | | 0.974101 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.050437 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.087547 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034756 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034618 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.038571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.034108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7610 % Double Excitation Contribution : 5.2390 % ||T1||/||T2|| : 4.2530 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 | | 0.957250 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.062137 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.059116 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.081318 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.057551 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.050553 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.092096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194691 Printed all double excitations greater than 0.045778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5890 % Double Excitation Contribution : 92.4110 % ||T1||/||T2|| : 0.2866 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 | | -0.253738 | | 5 6 | 1 1 | 17 | | 0.082044 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.451989 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.819076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.055096 Printed all double excitations greater than 0.192261 ******************************************************************************* -------------------------- 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 0.3738502727 10.1729834072 2 1.2620378760 34.3417975313 3 1.6112749163 43.8450208159 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.614904651877538 @@ 2 2 -197.726717048571004 @@ 2 3 -197.377480008247773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1715 % Double Excitation Contribution (+/-): 0.1626 % / 0.6659 % ||T1||/||T2|| : 10.9411 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 | | 0.982234 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.036698 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.028830 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.018945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5427 % Double Excitation Contribution (+/-): 0.2935 % / 1.1637 % ||T1||/||T2|| : 8.2232 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 | | 0.965235 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.024758 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.028730 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.031899 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030345 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.027594 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.025686 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.043807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3209 % Double Excitation Contribution (+/-): 1.2124 % / 73.4667 % ||T1||/||T2|| : 0.5823 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 | | 0.119203 | | 2 1 | 1 3 | 5 | | 0.465882 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.427613 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.713213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.100640 Printed all double excitations greater than 0.172834 ******************************************************************************* -------------------------- 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 0.4415220390 12.0144258405 2 1.2902047186 35.1082563071 3 1.6462118797 44.7957039499 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.547232885563858 @@ 3 2 -197.698550205976545 @@ 3 3 -197.342543044855489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0916 % Double Excitation Contribution : 2.9084 % ||T1||/||T2|| : 5.7778 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 | | 0.974101 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.050437 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.087547 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.038571 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034618 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.034108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7610 % Double Excitation Contribution : 5.2390 % ||T1||/||T2|| : 4.2530 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 | | 0.957250 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.057551 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.059116 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.081318 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.062137 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.050553 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.092096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194691 Printed all double excitations greater than 0.045778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5890 % Double Excitation Contribution : 92.4110 % ||T1||/||T2|| : 0.2866 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 | | -0.253738 | | 5 7 | 1 1 | 18 | | 0.082044 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.451989 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.819076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.055096 Printed all double excitations greater than 0.192261 ******************************************************************************* -------------------------- 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 0.3738502727 10.1729834072 2 1.2620378760 34.3417975313 3 1.6112749163 43.8450208159 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.614904651877538 @@ 3 2 -197.726717048571004 @@ 3 3 -197.377480008247744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1715 % Double Excitation Contribution (+/-): 0.1626 % / 0.6659 % ||T1||/||T2|| : 10.9411 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 | | 0.982234 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.036698 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.018945 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.028830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5427 % Double Excitation Contribution (+/-): 0.2935 % / 1.1637 % ||T1||/||T2|| : 8.2232 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 | | 0.965235 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030345 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.031899 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.024758 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.028730 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.027594 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.025686 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.043807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3209 % Double Excitation Contribution (+/-): 1.2124 % / 73.4667 % ||T1||/||T2|| : 0.5823 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 | | 0.119203 | | 3 1 | 1 3 | 5 | | 0.465882 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.427613 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.713213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.100640 Printed all double excitations greater than 0.172834 ******************************************************************************* -------------------------- 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 1.0208930371 27.7799126701 2 1.5082905712 41.0426742327 3 1.5209976740 41.3884520902 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.967861887457730 @@ 4 2 -197.480464353387276 @@ 4 3 -197.467757250547493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2938 % Double Excitation Contribution : 99.7062 % ||T1||/||T2|| : 0.0543 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 | | -0.037002 | | 7 6 | 1 1 | 10 | | -0.037002 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.936618 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.283550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.010841 Printed all double excitations greater than 0.199706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0828 % Double Excitation Contribution : 1.9172 % ||T1||/||T2|| : 7.1526 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 | | 0.216029 | | 3 2 | 1 1 | 4 | | -0.216029 | | 6 7 | 1 1 | 12 | | 0.666121 | | 7 6 | 1 1 | 10 | | -0.666121 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.034184 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.034184 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.028378 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.028378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.027692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1224 % Double Excitation Contribution : 2.8776 % ||T1||/||T2|| : 5.8096 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 | | 0.671415 | | 7 6 | 1 1 | 10 | | 0.671415 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.037251 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.061263 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.036286 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.036286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.033927 ******************************************************************************* -------------------------- 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 0.9921806941 26.9986100741 2 1.4578811102 39.6709630233 3 1.5074201116 41.0189878215 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.996574230423761 @@ 4 2 -197.530873814325417 @@ 4 3 -197.481334813005901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1407 % Double Excitation Contribution (+/-): 0.1153 % / 98.7440 % ||T1||/||T2|| : 0.1074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.073239 | | 7 6 | 1 1 | 10 | | -0.073239 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.944539 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.235672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.021360 Printed all double excitations greater than 0.198856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5097 % Double Excitation Contribution (+/-): 0.1119 % / 0.3785 % ||T1||/||T2|| : 14.2460 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 | | 0.291056 | | 3 2 | 1 1 | 4 | | 0.291056 | | 6 7 | 1 1 | 12 | | 0.642432 | | 7 6 | 1 1 | 10 | | 0.642432 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014425 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1012 % Double Excitation Contribution (+/-): 0.1619 % / 0.7370 % ||T1||/||T2|| : 10.5003 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 | | -0.229558 | | 3 2 | 1 1 | 4 | | 0.229558 | | 6 7 | 1 1 | 12 | | -0.665417 | | 7 6 | 1 1 | 10 | | 0.665417 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.037149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018961 ******************************************************************************* -------------------------- 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 0.8914723937 24.2581978163 2 1.3639400381 37.1146964155 3 1.4622672973 39.7903172452 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.097282530912480 @@ 5 2 -197.624814886491379 @@ 5 3 -197.526487627243711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6746 % Double Excitation Contribution : 3.3254 % ||T1||/||T2|| : 5.3918 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 | | 0.952085 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.109899 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.052600 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196646 Printed all double excitations greater than 0.036471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9183 % Double Excitation Contribution : 3.0817 % ||T1||/||T2|| : 5.6080 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 | | 0.691798 | | 3 7 | 1 1 | 35 | | -0.691798 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.043167 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.043167 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.046132 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.046132 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.050889 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.050889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3206 % Double Excitation Contribution : 10.6794 % ||T1||/||T2|| : 2.8920 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 | | 0.569850 | | 3 7 | 1 1 | 35 | | 0.569850 | | 5 1 | 1 2 | 7 | | -0.293729 | | 5 1 | 2 3 | 14 | | -0.355504 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.069832 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.178276 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.178276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.189019 Printed all double excitations greater than 0.065359 ******************************************************************************* -------------------------- 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 0.6800422822 18.5048918208 2 1.1856511167 32.2632080753 3 1.1877911119 32.3214403082 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.308712642337667 @@ 5 2 -197.803103807874720 @@ 5 3 -197.800963812628709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4407 % Double Excitation Contribution (+/-): 0.1198 % / 0.4395 % ||T1||/||T2|| : 13.3341 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 | | 0.979913 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.014957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0348 % Double Excitation Contribution (+/-): 0.1324 % / 93.8328 % ||T1||/||T2|| : 0.2534 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 | | 0.171747 | | 3 7 | 1 1 | 35 | | -0.171747 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.672274 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.672274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.049132 Printed all double excitations greater than 0.193871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2726 % Double Excitation Contribution (+/-): 0.1418 % / 79.5855 % ||T1||/||T2|| : 0.5043 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 | | -0.305442 | | 3 7 | 1 1 | 35 | | -0.305442 | | 5 1 | 1 2 | 7 | | -0.092532 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.618579 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.618579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.090050 Printed all double excitations greater than 0.178580 ******************************************************************************* -------------------------- 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 0.7370887845 20.0572061123 2 1.4171711135 38.5631876617 3 1.4577274221 39.6667809549 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.251666140052293 @@ 6 2 -197.571583811030536 @@ 6 3 -197.531027502513041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9085 % Double Excitation Contribution : 6.0915 % ||T1||/||T2|| : 3.9263 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 | | 0.957957 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.078122 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.168690 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.054935 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.066398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193813 Printed all double excitations greater than 0.049362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2867 % Double Excitation Contribution : 89.7133 % ||T1||/||T2|| : 0.3386 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 | | -0.211418 | | 1 6 | 2 1 | 19 | | 0.115376 | | 5 2 | 1 1 | 7 | | 0.156694 | | 5 2 | 2 1 | 8 | | -0.132538 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.900562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.064146 Printed all double excitations greater than 0.189434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6286 % Double Excitation Contribution : 11.3714 % ||T1||/||T2|| : 2.7918 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 | | 0.873518 | | 1 6 | 2 1 | 19 | | -0.228079 | | 5 2 | 2 1 | 8 | | 0.260004 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.247144 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.109133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.188285 Printed all double excitations greater than 0.067443 ******************************************************************************* -------------------------- 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 0.6882426011 18.7280338470 2 1.3526512648 36.8075132697 3 1.4174248459 38.5700920718 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.300512323510446 @@ 6 2 -197.636103659725904 @@ 6 3 -197.571330078621060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7856 % Double Excitation Contribution (+/-): 0.1614 % / 1.0530 % ||T1||/||T2|| : 9.0191 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 | | 0.980299 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.063760 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.026213 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.022920 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.031954 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.8075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7259 % Double Excitation Contribution (+/-): 1.4542 % / 81.8199 % ||T1||/||T2|| : 0.4482 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 | | -0.234402 | | 1 6 | 2 1 | 19 | | 0.212720 | | 5 2 | 1 1 | 7 | | 0.196278 | | 5 2 | 2 1 | 8 | | -0.139401 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.864106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.081795 Printed all double excitations greater than 0.182509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7773 % Double Excitation Contribution (+/-): 0.1786 % / 1.0441 % ||T1||/||T2|| : 8.9882 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 | | 0.904929 | | 5 2 | 2 1 | 8 | | 0.385379 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.049895 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.034831 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.025929 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.022549 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.025162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022115 ******************************************************************************* -------------------------- 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 0.7370887845 20.0572061123 2 1.4171711135 38.5631876617 3 1.4577274221 39.6667809549 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.251666140052293 @@ 7 2 -197.571583811030536 @@ 7 3 -197.531027502513041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9085 % Double Excitation Contribution : 6.0915 % ||T1||/||T2|| : 3.9263 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 | | 0.957957 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.078122 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.168690 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.054935 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.066398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193813 Printed all double excitations greater than 0.049362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2867 % Double Excitation Contribution : 89.7133 % ||T1||/||T2|| : 0.3386 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 | | -0.211418 | | 1 7 | 2 1 | 20 | | 0.115376 | | 5 3 | 1 1 | 8 | | 0.156694 | | 5 3 | 2 1 | 9 | | -0.132538 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.900562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.064146 Printed all double excitations greater than 0.189434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6286 % Double Excitation Contribution : 11.3714 % ||T1||/||T2|| : 2.7918 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 | | 0.873518 | | 1 7 | 2 1 | 20 | | -0.228079 | | 5 3 | 2 1 | 9 | | 0.260004 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.247144 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.109133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.188285 Printed all double excitations greater than 0.067443 ******************************************************************************* -------------------------- 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 0.6882426011 18.7280338470 2 1.3526512648 36.8075132697 3 1.4174248459 38.5700920718 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.300512323510446 @@ 7 2 -197.636103659725904 @@ 7 3 -197.571330078621031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7856 % Double Excitation Contribution (+/-): 0.1614 % / 1.0530 % ||T1||/||T2|| : 9.0191 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 | | 0.980299 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.063760 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.026213 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.022920 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.031954 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.8075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7259 % Double Excitation Contribution (+/-): 1.4542 % / 81.8199 % ||T1||/||T2|| : 0.4482 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 | | -0.234402 | | 1 7 | 2 1 | 20 | | 0.212720 | | 5 3 | 1 1 | 8 | | 0.196278 | | 5 3 | 2 1 | 9 | | -0.139401 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.864106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.081795 Printed all double excitations greater than 0.182509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7773 % Double Excitation Contribution (+/-): 0.1786 % / 1.0441 % ||T1||/||T2|| : 8.9882 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 | | 0.904929 | | 5 3 | 2 1 | 9 | | 0.385379 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.049895 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.034831 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.025929 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.022549 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.025162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022115 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1805950080 32.1256243593 2 1.3599938015 37.0073138554 3 1.3639400377 37.1146964059 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.808159916557258 @@ 8 2 -197.628761123083393 @@ 8 3 -197.624814886843666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0443 % Double Excitation Contribution : 98.9557 % ||T1||/||T2|| : 0.1027 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 | | 0.070260 | | 3 6 | 1 1 | 10 | | -0.070260 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.690433 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.690433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.020438 Printed all double excitations greater than 0.198953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9496 % Double Excitation Contribution : 3.0504 % ||T1||/||T2|| : 5.6376 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 | | -0.690453 | | 3 6 | 1 1 | 10 | | 0.690453 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.043018 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.043018 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.063876 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.063876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9183 % Double Excitation Contribution : 3.0817 % ||T1||/||T2|| : 5.6080 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 | | 0.691798 | | 3 6 | 1 1 | 10 | | 0.691798 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.043167 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.043167 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.050889 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.050889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035109 ******************************************************************************* -------------------------- 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 1.1856511493 32.2632089625 2 1.3182881639 35.8724457284 3 1.3543571766 36.8539334897 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.803103775269761 @@ 8 2 -197.670466760630006 @@ 8 3 -197.634397747978284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0348 % Double Excitation Contribution (+/-): 0.1323 % / 93.8328 % ||T1||/||T2|| : 0.2534 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 | | -0.171747 | | 3 6 | 1 1 | 10 | | -0.171747 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.672275 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.672275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.049132 Printed all double excitations greater than 0.193871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9625 % Double Excitation Contribution (+/-): 0.2009 % / 0.8366 % ||T1||/||T2|| : 9.7664 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 | | 0.691808 | | 3 6 | 1 1 | 10 | | 0.691808 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.020709 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.020709 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.040562 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.040562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7586 % Double Excitation Contribution (+/-): 0.2577 % / 0.9838 % ||T1||/||T2|| : 8.9192 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 | | 0.696742 | | 3 6 | 1 1 | 10 | | -0.696742 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.039119 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.039119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022284 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 : -198.9887549245681271 Iter. 1: Coupled cluster CC3 energy : -198.9937444522718408 Iter. 2: Coupled cluster CC3 energy : -198.9936062963000438 Iter. 3: Coupled cluster CC3 energy : -198.9937556338529419 Iter. 4: Coupled cluster CC3 energy : -198.9937544147468031 Iter. 5: Coupled cluster CC3 energy : -198.9937513340418604 Iter. 6: Coupled cluster CC3 energy : -198.9937512290256620 Iter. 7: Coupled cluster CC3 energy : -198.9937513119368191 Iter. 8: Coupled cluster CC3 energy : -198.9937513077706797 CC3 energy converged to within 0.10D-07 is -198.993751307771 Final 2-norm of the CC vector function: 1.00761137D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6079666013 Total RSTAR energy: -198.9887549246 Total CC3 energy: -198.9937513078 +--------------------------------------------+ ! 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= 1.232440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8861558156 24.1135263690 2 0.9058692430 24.6499560144 3 1.2196749198 33.1890428540 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.107595492140945 @@ 1 2 -198.087882064802812 @@ 1 3 -197.774076387968847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3398 % Double Excitation Contribution : 99.6602 % ||T1||/||T2|| : 0.0584 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 | | -0.039163 | | 7 7 | 1 1 | 34 | | 0.039163 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.661098 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.661098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.011658 Printed all double excitations greater than 0.199660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3366 % Double Excitation Contribution : 95.6634 % ||T1||/||T2|| : 0.2129 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 | | -0.197781 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.639891 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.639891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.041649 Printed all double excitations greater than 0.195615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5359 % Double Excitation Contribution : 11.4641 % ||T1||/||T2|| : 2.7790 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 | | 0.928140 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.207399 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.084256 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.108793 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.108793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.188187 Printed all double excitations greater than 0.067717 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= 1.219675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886502 24.122949 2 0.906180 24.658409 3 1.219707 33.189910 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.774044510066602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3403 % Double Excitation Contribution : 99.6597 % ||T1||/||T2|| : 0.0584 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 | | -0.039199 | | 7 7 | 1 1 | 34 | | 0.039199 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.661052 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.661052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.011667 Printed all double excitations greater than 0.199659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3428 % Double Excitation Contribution : 95.6572 % ||T1||/||T2|| : 0.2131 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 | | -0.197924 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.639838 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.639838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.041679 Printed all double excitations greater than 0.195609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5429 % Double Excitation Contribution : 11.4571 % ||T1||/||T2|| : 2.7800 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 | | 0.928179 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.207308 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.084235 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.108732 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.108732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.188194 Printed all double excitations greater than 0.067697 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= 0.906180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894385 24.337443 2 0.913295 24.852021 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= 0.913295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894216 24.332852 2 0.913144 24.847913 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= 0.913144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894219 24.332946 2 0.913147 24.847996 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 -198.080604236405861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3502 % Double Excitation Contribution : 99.6498 % ||T1||/||T2|| : 0.0593 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 | | -0.039811 | | 7 7 | 1 1 | 34 | | 0.039811 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.660042 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.660042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.011836 Printed all double excitations greater than 0.199649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4885 % Double Excitation Contribution : 95.5115 % ||T1||/||T2|| : 0.2168 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 | | -0.201283 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.638585 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.638585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.042372 Printed all double excitations greater than 0.195460 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.894219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894665 24.345079 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.894665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894655 24.344803 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.099096216093955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3507 % Double Excitation Contribution : 99.6493 % ||T1||/||T2|| : 0.0593 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 | | -0.039837 | | 7 7 | 1 1 | 34 | | 0.039837 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.659995 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.659995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.011844 Printed all double excitations greater than 0.199649 -------------------------- 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= 1.457880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1404048061 31.0319933328 2 1.3855764645 37.7034535266 3 1.4565030634 39.6334644612 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.853346501701509 @@ 1 2 -197.608174843312781 @@ 1 3 -197.537248244367618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7695 % Double Excitation Contribution (+/-): 0.2028 % / 1.0277 % ||T1||/||T2|| : 8.9593 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 | | 0.968435 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.035638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5874 % Double Excitation Contribution (+/-): 0.1195 % / 0.2931 % ||T1||/||T2|| : 15.5350 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 | | 0.344149 | | 3 3 | 1 1 | 18 | | 0.344149 | | 6 6 | 1 1 | 32 | | 0.591546 | | 7 7 | 1 1 | 34 | | 0.591546 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 16 11 | (+) 131 | -0.003040 | | 3 1 3 1 | 1 1 1 3 | 18 11 | (+) 164 | -0.003040 | | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004441 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.002630 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005706 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004885 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005706 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004885 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004297 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005296 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002880 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007437 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003793 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007437 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003793 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005296 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002880 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.002656 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003046 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.004215 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003126 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.002656 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003046 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.004215 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003126 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011790 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004780 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.003411 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007483 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003425 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.007356 | | 5 2 6 1 | 2 1 1 3 | 18 5 | (-) 788 | -0.002941 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004273 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003767 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.004436 | | 6 1 5 2 | 1 4 2 1 | 15 10 | (-) 745 | -0.002643 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.003010 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004436 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.003010 | | 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.009478 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004926 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004926 | | 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.007218 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | 0.002637 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002637 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004780 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.003411 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007483 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003425 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.007356 | | 5 3 7 1 | 2 1 1 3 | 19 5 | (-) 1082 | -0.002941 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004273 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004436 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.003010 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003767 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.004436 | | 7 1 5 3 | 1 4 2 1 | 15 11 | (-) 1022 | -0.002643 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.003010 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004926 | | 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.009478 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004926 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002637 | | 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.007218 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | -0.002637 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005088 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005088 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.006329 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.003971 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.007164 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011506 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012292 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.005649 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007512 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.007164 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011506 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012292 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.005649 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007512 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003476 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.007054 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.007054 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.005721 | | 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.003140 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.007742 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006021 | | 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.003140 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006021 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.007742 | | 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006137 | | 5 6 2 1 | 4 1 1 2 | 10 3 | (-) 1987 | -0.002731 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.005255 | | 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.003072 | | 8 6 3 1 | 1 1 1 2 | 13 3 | (-) 2020 | 0.002731 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | 0.003371 | | 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002834 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003371 | | 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006658 | | 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | 0.002877 | | 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002877 | | 8 7 2 1 | 1 1 1 2 | 7 3 | (-) 2239 | 0.002731 | | 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006137 | | 5 7 3 1 | 4 1 1 2 | 11 3 | (-) 2273 | 0.002731 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.005255 | | 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.003072 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003371 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | -0.003371 | | 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002834 | | 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006658 | | 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002877 | | 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | -0.002877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199587 Printed all double excitations greater than 0.002570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4639 % Double Excitation Contribution (+/-): 0.1262 % / 0.4099 % ||T1||/||T2|| : 13.6205 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 | | -0.298901 | | 3 3 | 1 1 | 18 | | 0.298901 | | 6 6 | 1 1 | 32 | | -0.638640 | | 7 7 | 1 1 | 34 | | 0.638640 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.016485 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.015685 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.015685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014644 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= 1.456503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140404 31.031980 2 1.385577 37.703455 3 1.456503 39.633460 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.537248392386431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7695 % Double Excitation Contribution (+/-): 0.2028 % / 1.0277 % ||T1||/||T2|| : 8.9593 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 | | 0.968435 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.035638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5874 % Double Excitation Contribution (+/-): 0.1195 % / 0.2931 % ||T1||/||T2|| : 15.5350 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 | | 0.344149 | | 3 3 | 1 1 | 18 | | 0.344149 | | 6 6 | 1 1 | 32 | | 0.591546 | | 7 7 | 1 1 | 34 | | 0.591546 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 16 11 | (+) 131 | -0.003040 | | 3 1 3 1 | 1 1 1 3 | 18 11 | (+) 164 | -0.003040 | | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004441 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.002630 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005706 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004885 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005706 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004885 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004297 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005296 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002880 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007437 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003793 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007437 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003793 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005296 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002880 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.002656 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003046 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.004215 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003126 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.002656 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003046 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.004215 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003126 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011790 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004780 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.003411 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007483 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003425 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.007356 | | 5 2 6 1 | 2 1 1 3 | 18 5 | (-) 788 | -0.002941 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004273 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003767 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.004436 | | 6 1 5 2 | 1 4 2 1 | 15 10 | (-) 745 | -0.002643 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.003010 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004436 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.003010 | | 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.009478 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004926 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004926 | | 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.007218 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | 0.002637 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002637 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004780 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.003411 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007483 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003425 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.007356 | | 5 3 7 1 | 2 1 1 3 | 19 5 | (-) 1082 | -0.002941 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004273 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004436 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.003010 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003767 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.004436 | | 7 1 5 3 | 1 4 2 1 | 15 11 | (-) 1022 | -0.002643 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.003010 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004926 | | 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.009478 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004926 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002637 | | 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.007218 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | -0.002637 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005088 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005088 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.006329 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.003971 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.007164 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011506 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012292 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.005649 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007512 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.007164 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011506 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012292 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.005649 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007512 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003476 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.007054 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.007054 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.005721 | | 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.003140 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.007742 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006021 | | 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.003140 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006021 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.007742 | | 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006137 | | 5 6 2 1 | 4 1 1 2 | 10 3 | (-) 1987 | -0.002731 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.005255 | | 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.003072 | | 8 6 3 1 | 1 1 1 2 | 13 3 | (-) 2020 | 0.002731 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | 0.003371 | | 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002834 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003371 | | 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006658 | | 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | 0.002877 | | 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002877 | | 8 7 2 1 | 1 1 1 2 | 7 3 | (-) 2239 | 0.002731 | | 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006137 | | 5 7 3 1 | 4 1 1 2 | 11 3 | (-) 2273 | 0.002731 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.005255 | | 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.003072 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003371 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | -0.003371 | | 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002834 | | 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006658 | | 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002877 | | 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | -0.002877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199587 Printed all double excitations greater than 0.002570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4639 % Double Excitation Contribution (+/-): 0.1262 % / 0.4099 % ||T1||/||T2|| : 13.6205 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 | | -0.298901 | | 3 3 | 1 1 | 18 | | 0.298901 | | 6 6 | 1 1 | 32 | | -0.638640 | | 7 7 | 1 1 | 34 | | 0.638640 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.016485 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.015685 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.015685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014644 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= 1.385577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140431 31.032710 2 1.385597 37.704019 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.608154070432050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7709 % Double Excitation Contribution (+/-): 0.2026 % / 1.0265 % ||T1||/||T2|| : 8.9644 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 | | 0.968441 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.035613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5878 % Double Excitation Contribution (+/-): 0.1194 % / 0.2928 % ||T1||/||T2|| : 15.5441 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 | | 0.344104 | | 3 3 | 1 1 | 18 | | 0.344104 | | 6 6 | 1 1 | 32 | | 0.591567 | | 7 7 | 1 1 | 34 | | 0.591567 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 16 11 | (+) 131 | -0.003036 | | 3 1 3 1 | 1 1 1 3 | 18 11 | (+) 164 | -0.003036 | | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004438 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.002629 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005705 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004884 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005705 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004884 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004303 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005290 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002878 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007435 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003788 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007435 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003788 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005290 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002878 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.002659 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003048 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.004212 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003126 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.002659 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003048 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.004212 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003126 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011784 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004779 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.003408 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007481 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003412 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.007350 | | 5 2 6 1 | 2 1 1 3 | 18 5 | (-) 788 | -0.002941 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004272 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003764 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.004435 | | 6 1 5 2 | 1 4 2 1 | 15 10 | (-) 745 | -0.002643 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.003010 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004435 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.003010 | | 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.009473 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004925 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004925 | | 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.007213 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | 0.002637 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002637 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004779 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.003408 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007481 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003412 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.007350 | | 5 3 7 1 | 2 1 1 3 | 19 5 | (-) 1082 | -0.002941 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004272 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004435 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.003010 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003764 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.004435 | | 7 1 5 3 | 1 4 2 1 | 15 11 | (-) 1022 | -0.002643 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.003010 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004925 | | 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.009473 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004925 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002637 | | 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.007213 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | -0.002637 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005086 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005086 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.006326 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.003971 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.007160 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011491 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012277 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.005645 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007507 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.007160 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011491 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012277 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.005645 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007507 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003475 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.007038 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.007038 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.005718 | | 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.003139 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.007732 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006013 | | 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.003139 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006013 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.007732 | | 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006134 | | 5 6 2 1 | 4 1 1 2 | 10 3 | (-) 1987 | -0.002731 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.005255 | | 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.003071 | | 8 6 3 1 | 1 1 1 2 | 13 3 | (-) 2020 | 0.002731 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | 0.003371 | | 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002834 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003371 | | 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006656 | | 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | 0.002877 | | 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002877 | | 8 7 2 1 | 1 1 1 2 | 7 3 | (-) 2239 | 0.002731 | | 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006134 | | 5 7 3 1 | 4 1 1 2 | 11 3 | (-) 2273 | 0.002731 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.005255 | | 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.003071 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003371 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | -0.003371 | | 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002834 | | 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006656 | | 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002877 | | 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | -0.002877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199587 Printed all double excitations greater than 0.002568 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.140431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140513 31.034942 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.853238146080059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7762 % Double Excitation Contribution (+/-): 0.2018 % / 1.0220 % ||T1||/||T2|| : 8.9839 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 | | 0.968490 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.035502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022126 ******************************************************************************* -------------------------- 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= 1.646212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4408481019 11.9960870785 2 1.2902682986 35.1099864063 3 1.5254398973 41.5093311349 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.552903205888754 @@ 2 2 -197.703483009201790 @@ 2 3 -197.468311410460871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7283 % Double Excitation Contribution : 3.2717 % ||T1||/||T2|| : 5.4374 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 | | 0.971834 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052393 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.098337 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.036419 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.036399 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4361 % Double Excitation Contribution : 6.5639 % ||T1||/||T2|| : 3.7729 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 | | 0.948844 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.082504 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.063991 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.092770 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.065625 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.056371 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.104410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193325 Printed all double excitations greater than 0.051240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8535 % Double Excitation Contribution : 98.1465 % ||T1||/||T2|| : 0.1374 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 | | 0.028390 | | 2 1 | 1 3 | 5 | | -0.083458 | | 5 6 | 1 1 | 17 | | 0.085855 | | 5 6 | 2 1 | 18 | | 0.043682 | | 5 6 | 3 1 | 19 | | -0.028155 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.457452 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.850664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.027228 Printed all double excitations greater than 0.198138 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= 1.525440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440899 11.997472 2 1.290261 35.109774 3 1.528139 41.582779 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= 1.528139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440898 11.997452 2 1.290262 35.109821 3 1.528080 41.581167 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.465671505590791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7374 % Double Excitation Contribution : 3.2626 % ||T1||/||T2|| : 5.4453 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 | | 0.971895 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052360 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.098078 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.036368 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.036349 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196710 Printed all double excitations greater than 0.036125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4775 % Double Excitation Contribution : 6.5225 % ||T1||/||T2|| : 3.7857 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 | | 0.949116 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.081858 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.063873 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.092441 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.065380 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.056201 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.104059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193368 Printed all double excitations greater than 0.051078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8830 % Double Excitation Contribution : 98.1170 % ||T1||/||T2|| : 0.1385 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 | | 0.028336 | | 2 1 | 1 3 | 5 | | -0.084937 | | 5 6 | 1 1 | 17 | | 0.085930 | | 5 6 | 2 1 | 18 | | 0.043960 | | 5 6 | 3 1 | 19 | | -0.028376 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.458406 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.849932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.027444 Printed all double excitations greater than 0.198108 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= 1.290262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440996 12.000125 2 1.290250 35.109491 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.703501213595359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7542 % Double Excitation Contribution : 3.2458 % ||T1||/||T2|| : 5.4598 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 | | 0.972007 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052298 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.097598 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.036279 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.036256 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5523 % Double Excitation Contribution : 6.4477 % ||T1||/||T2|| : 3.8091 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 | | 0.949604 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.080710 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.063659 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.091821 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.064939 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.055911 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.103429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193445 Printed all double excitations greater than 0.050785 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441327 12.009107 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441326 12.009104 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.552424831773806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8029 % Double Excitation Contribution : 3.1971 % ||T1||/||T2|| : 5.5026 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 | | 0.972334 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052095 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.096217 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.036026 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.035987 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035761 ******************************************************************************* -------------------------- 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= 1.611275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3736344616 10.1671108892 2 1.2621738249 34.3454968880 3 1.4954423396 40.6930560675 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.620116846152229 @@ 2 2 -197.731577482912542 @@ 2 3 -197.498308968140577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0775 % Double Excitation Contribution (+/-): 0.1729 % / 0.7497 % ||T1||/||T2|| : 10.3633 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 | | 0.981248 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.041522 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030493 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1848 % Double Excitation Contribution (+/-): 0.3483 % / 1.4669 % ||T1||/||T2|| : 7.3546 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 | | 0.960861 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.041492 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.035521 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034859 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.030686 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.028863 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.049984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7990 % Double Excitation Contribution (+/-): 1.4537 % / 92.7473 % ||T1||/||T2|| : 0.2481 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 | | 0.080190 | | 2 1 | 1 3 | 5 | | 0.183606 | | 5 6 | 1 1 | 17 | | 0.084524 | | 5 6 | 2 1 | 18 | | 0.059890 | | 5 6 | 3 1 | 19 | | -0.067626 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.472070 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.810220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.048162 Printed all double excitations greater than 0.194114 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= 1.495442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373673 10.168160 2 1.262169 34.345368 3 1.497891 40.759684 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= 1.497891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373674 10.168177 2 1.262173 34.345483 3 1.497843 40.758369 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.495908744356285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0800 % Double Excitation Contribution (+/-): 0.1726 % / 0.7475 % ||T1||/||T2|| : 10.3774 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 | | 0.981278 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.041397 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030451 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1956 % Double Excitation Contribution (+/-): 0.3466 % / 1.4577 % ||T1||/||T2|| : 7.3771 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 | | 0.961000 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.026879 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.041087 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.035426 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034731 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.030595 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.028769 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.049817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9297 % Double Excitation Contribution (+/-): 1.4518 % / 92.6184 % ||T1||/||T2|| : 0.2511 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 | | 0.080532 | | 2 1 | 1 3 | 5 | | 0.186451 | | 5 6 | 1 1 | 17 | | 0.084599 | | 5 6 | 2 1 | 18 | | 0.060689 | | 5 6 | 3 1 | 19 | | -0.068233 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.473085 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.808775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.048702 Printed all double excitations greater than 0.193980 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= 1.262173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373752 10.170308 2 1.262166 34.345275 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.731585621292226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0846 % Double Excitation Contribution (+/-): 0.1721 % / 0.7433 % ||T1||/||T2|| : 10.4038 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 | | 0.981334 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.041173 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030366 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2156 % Double Excitation Contribution (+/-): 0.3438 % / 1.4407 % ||T1||/||T2|| : 7.4189 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 | | 0.961256 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.026773 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.040339 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.035253 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034483 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.030433 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.028595 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.049507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026717 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374044 10.178244 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374044 10.178245 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 -198.619707679121916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0986 % Double Excitation Contribution (+/-): 0.1707 % / 0.7307 % ||T1||/||T2|| : 10.4853 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 | | 0.981500 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.040471 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030115 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018988 ******************************************************************************* -------------------------- 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= 1.646212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4408481019 11.9960870785 2 1.2902682986 35.1099864063 3 1.5254398973 41.5093311349 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.552903205888754 @@ 3 2 -197.703483009201790 @@ 3 3 -197.468311410460899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7283 % Double Excitation Contribution : 3.2717 % ||T1||/||T2|| : 5.4374 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 | | 0.971834 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052393 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.098337 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041736 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.036399 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.036419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4361 % Double Excitation Contribution : 6.5639 % ||T1||/||T2|| : 3.7729 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 | | 0.948844 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.065625 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.063991 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.092770 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.082504 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.056371 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.104410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193325 Printed all double excitations greater than 0.051240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8535 % Double Excitation Contribution : 98.1465 % ||T1||/||T2|| : 0.1374 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 | | 0.028390 | | 3 1 | 1 3 | 5 | | -0.083458 | | 5 7 | 1 1 | 18 | | 0.085855 | | 5 7 | 2 1 | 19 | | 0.043682 | | 5 7 | 3 1 | 20 | | -0.028155 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.457452 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.850664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.027228 Printed all double excitations greater than 0.198138 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= 1.525440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440899 11.997472 2 1.290261 35.109774 3 1.528139 41.582779 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= 1.528139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440898 11.997452 2 1.290262 35.109821 3 1.528080 41.581167 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.465671505590791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7374 % Double Excitation Contribution : 3.2626 % ||T1||/||T2|| : 5.4453 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 | | 0.971895 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052360 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.098078 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041660 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.036349 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.036368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196710 Printed all double excitations greater than 0.036125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4775 % Double Excitation Contribution : 6.5225 % ||T1||/||T2|| : 3.7857 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 | | 0.949116 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.065380 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.063873 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.092441 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.081858 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.056201 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.104059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193368 Printed all double excitations greater than 0.051078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8830 % Double Excitation Contribution : 98.1170 % ||T1||/||T2|| : 0.1385 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 | | 0.028336 | | 3 1 | 1 3 | 5 | | -0.084937 | | 5 7 | 1 1 | 18 | | 0.085930 | | 5 7 | 2 1 | 19 | | 0.043960 | | 5 7 | 3 1 | 20 | | -0.028376 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.458406 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.849932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.027444 Printed all double excitations greater than 0.198108 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= 1.290262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440996 12.000125 2 1.290250 35.109491 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.703501213595359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7542 % Double Excitation Contribution : 3.2458 % ||T1||/||T2|| : 5.4598 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 | | 0.972007 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052298 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.097598 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041522 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.036256 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.036279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5523 % Double Excitation Contribution : 6.4477 % ||T1||/||T2|| : 3.8091 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 | | 0.949604 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.064939 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.063659 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.091821 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.080710 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.055911 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.103429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193445 Printed all double excitations greater than 0.050785 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441327 12.009107 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441326 12.009104 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.552424831773806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8029 % Double Excitation Contribution : 3.1971 % ||T1||/||T2|| : 5.5026 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 | | 0.972334 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052095 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.096217 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041118 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.035987 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.036026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035761 ******************************************************************************* -------------------------- 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= 1.611275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3736344616 10.1671108892 2 1.2621738249 34.3454968880 3 1.4954423396 40.6930560675 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.620116846152229 @@ 3 2 -197.731577482912542 @@ 3 3 -197.498308968140577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0775 % Double Excitation Contribution (+/-): 0.1729 % / 0.7497 % ||T1||/||T2|| : 10.3633 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 | | 0.981248 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.041522 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020358 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1848 % Double Excitation Contribution (+/-): 0.3483 % / 1.4669 % ||T1||/||T2|| : 7.3546 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 | | 0.960861 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034859 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.035521 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.041492 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.030686 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.028863 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.049984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7990 % Double Excitation Contribution (+/-): 1.4537 % / 92.7473 % ||T1||/||T2|| : 0.2481 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 | | 0.080190 | | 3 1 | 1 3 | 5 | | 0.183606 | | 5 7 | 1 1 | 18 | | 0.084524 | | 5 7 | 2 1 | 19 | | 0.059890 | | 5 7 | 3 1 | 20 | | -0.067626 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.472070 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.810220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.048162 Printed all double excitations greater than 0.194114 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= 1.495442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373673 10.168160 2 1.262169 34.345368 3 1.497891 40.759684 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= 1.497891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373674 10.168177 2 1.262173 34.345483 3 1.497843 40.758369 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.495908744356285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0800 % Double Excitation Contribution (+/-): 0.1726 % / 0.7475 % ||T1||/||T2|| : 10.3774 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 | | 0.981278 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.041397 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020326 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1956 % Double Excitation Contribution (+/-): 0.3466 % / 1.4577 % ||T1||/||T2|| : 7.3771 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 | | 0.961000 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034731 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.035426 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.026879 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.041087 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.030595 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.028769 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.049817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9297 % Double Excitation Contribution (+/-): 1.4518 % / 92.6184 % ||T1||/||T2|| : 0.2511 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 | | 0.080532 | | 3 1 | 1 3 | 5 | | 0.186451 | | 5 7 | 1 1 | 18 | | 0.084599 | | 5 7 | 2 1 | 19 | | 0.060689 | | 5 7 | 3 1 | 20 | | -0.068233 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.473085 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.808775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.048702 Printed all double excitations greater than 0.193980 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= 1.262173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373752 10.170308 2 1.262166 34.345275 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.731585621292226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0846 % Double Excitation Contribution (+/-): 0.1721 % / 0.7433 % ||T1||/||T2|| : 10.4038 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 | | 0.981334 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.041173 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020268 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2156 % Double Excitation Contribution (+/-): 0.3438 % / 1.4407 % ||T1||/||T2|| : 7.4189 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 | | 0.961256 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034483 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.035253 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.026773 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.040339 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.030433 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.028595 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.049507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026717 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374044 10.178244 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374044 10.178245 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 -198.619707679121916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0986 % Double Excitation Contribution (+/-): 0.1707 % / 0.7307 % ||T1||/||T2|| : 10.4853 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 | | 0.981500 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.040471 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020080 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018988 ******************************************************************************* -------------------------- 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= 1.520998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8777823444 23.8856726249 2 1.5074012180 41.0184737019 3 1.5188113532 41.3289592755 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.115968963419817 @@ 4 2 -197.486350089759782 @@ 4 3 -197.474939954529447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1710 % Double Excitation Contribution : 99.8290 % ||T1||/||T2|| : 0.0414 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 | | -0.027752 | | 6 7 | 2 1 | 13 | | -0.008317 | | 7 6 | 1 1 | 10 | | -0.027752 | | 7 6 | 2 1 | 11 | | -0.008317 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.954174 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.222494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.008271 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9084 % Double Excitation Contribution : 2.0916 % ||T1||/||T2|| : 6.8419 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 | | 0.226477 | | 3 2 | 1 1 | 4 | | -0.226477 | | 6 7 | 1 1 | 12 | | 0.661984 | | 7 6 | 1 1 | 10 | | -0.661984 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.037462 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.037462 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.032979 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.032979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2120 % Double Excitation Contribution : 4.7880 % ||T1||/||T2|| : 4.4593 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 | | 0.202967 | | 3 2 | 1 1 | 4 | | 0.202967 | | 6 7 | 1 1 | 12 | | 0.659418 | | 7 6 | 1 1 | 10 | | 0.659418 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.139836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195153 Printed all double excitations greater than 0.043763 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= 1.518811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.877850 23.887526 2 1.507401 41.018463 3 1.518812 41.328987 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.474938928103256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1710 % Double Excitation Contribution : 99.8290 % ||T1||/||T2|| : 0.0414 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 | | -0.027751 | | 6 7 | 2 1 | 13 | | -0.008317 | | 7 6 | 1 1 | 10 | | -0.027751 | | 7 6 | 2 1 | 11 | | -0.008317 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.954174 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.222494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.008271 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9084 % Double Excitation Contribution : 2.0916 % ||T1||/||T2|| : 6.8419 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 | | 0.226477 | | 3 2 | 1 1 | 4 | | -0.226477 | | 6 7 | 1 1 | 12 | | 0.661984 | | 7 6 | 1 1 | 10 | | -0.661984 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.037462 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.037462 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.032979 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.032979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2121 % Double Excitation Contribution : 4.7879 % ||T1||/||T2|| : 4.4593 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 | | 0.202967 | | 3 2 | 1 1 | 4 | | 0.202967 | | 6 7 | 1 1 | 12 | | 0.659418 | | 7 6 | 1 1 | 10 | | 0.659418 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.139835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195153 Printed all double excitations greater than 0.043763 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= 1.507401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.878204 23.897142 2 1.507399 41.018409 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.486352452440684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1713 % Double Excitation Contribution : 99.8287 % ||T1||/||T2|| : 0.0414 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 | | -0.027777 | | 6 7 | 2 1 | 13 | | -0.008316 | | 7 6 | 1 1 | 10 | | -0.027777 | | 7 6 | 2 1 | 11 | | -0.008316 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.954099 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.222776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.008278 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9084 % Double Excitation Contribution : 2.0916 % ||T1||/||T2|| : 6.8419 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 | | 0.226477 | | 3 2 | 1 1 | 4 | | -0.226477 | | 6 7 | 1 1 | 12 | | 0.661984 | | 7 6 | 1 1 | 10 | | -0.661984 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.037462 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.037462 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.032979 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.032979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028925 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.878204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.895038 24.355214 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894645 24.344541 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.894645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894655 24.344791 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.099096673884503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1821 % Double Excitation Contribution : 99.8179 % ||T1||/||T2|| : 0.0427 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 | | -0.028706 | | 7 6 | 1 1 | 10 | | -0.028706 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.951219 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.233608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.008535 Printed all double excitations greater than 0.199818 ******************************************************************************* -------------------------- 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= 1.507420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8406272224 22.8746303252 2 1.4564897517 39.6331022312 3 1.5025221520 40.8857075616 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.153124085403590 @@ 4 2 -197.537261556075748 @@ 4 3 -197.491229155788545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6299 % Double Excitation Contribution (+/-): 0.1131 % / 99.2570 % ||T1||/||T2|| : 0.0796 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 | | 0.053354 | | 6 7 | 2 1 | 13 | | 0.016725 | | 7 6 | 1 1 | 10 | | -0.053354 | | 7 6 | 2 1 | 11 | | -0.016725 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.963278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.015873 Printed all double excitations greater than 0.199369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4633 % Double Excitation Contribution (+/-): 0.1264 % / 0.4103 % ||T1||/||T2|| : 13.6135 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 | | 0.298988 | | 3 2 | 1 1 | 4 | | 0.298988 | | 6 7 | 1 1 | 12 | | 0.638597 | | 7 6 | 1 1 | 10 | | 0.638597 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015699 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.015699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8105 % Double Excitation Contribution (+/-): 0.1734 % / 4.0162 % ||T1||/||T2|| : 4.7822 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 | | -0.258419 | | 3 2 | 1 1 | 4 | | 0.258419 | | 6 7 | 1 1 | 12 | | -0.642035 | | 7 6 | 1 1 | 10 | | 0.642035 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.179117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.195766 Printed all double excitations greater than 0.040937 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= 1.502522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840795 22.879205 2 1.456489 39.633087 3 1.502547 40.886397 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.491203830024006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6303 % Double Excitation Contribution (+/-): 0.1131 % / 99.2566 % ||T1||/||T2|| : 0.0796 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 | | 0.053373 | | 6 7 | 2 1 | 13 | | 0.016725 | | 7 6 | 1 1 | 10 | | -0.053373 | | 7 6 | 2 1 | 11 | | -0.016725 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.963251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.015879 Printed all double excitations greater than 0.199369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4633 % Double Excitation Contribution (+/-): 0.1264 % / 0.4103 % ||T1||/||T2|| : 13.6135 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 | | 0.298988 | | 3 2 | 1 1 | 4 | | 0.298988 | | 6 7 | 1 1 | 12 | | 0.638597 | | 7 6 | 1 1 | 10 | | 0.638597 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015699 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.015699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8469 % Double Excitation Contribution (+/-): 0.1734 % / 3.9797 % ||T1||/||T2|| : 4.8040 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 | | -0.258359 | | 3 2 | 1 1 | 4 | | 0.258359 | | 6 7 | 1 1 | 12 | | -0.642201 | | 7 6 | 1 1 | 10 | | 0.642201 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.178144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.195803 Printed all double excitations greater than 0.040758 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= 1.456489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.842356 22.921672 2 1.456506 39.633536 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.537245616492498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6345 % Double Excitation Contribution (+/-): 0.1131 % / 99.2524 % ||T1||/||T2|| : 0.0799 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 | | 0.053567 | | 6 7 | 2 1 | 13 | | 0.016731 | | 7 6 | 1 1 | 10 | | -0.053567 | | 7 6 | 2 1 | 11 | | -0.016731 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.963005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.015931 Printed all double excitations greater than 0.199364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4639 % Double Excitation Contribution (+/-): 0.1262 % / 0.4099 % ||T1||/||T2|| : 13.6213 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 | | 0.298942 | | 3 2 | 1 1 | 4 | | 0.298942 | | 6 7 | 1 1 | 12 | | 0.638621 | | 7 6 | 1 1 | 10 | | 0.638621 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015683 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.015683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014643 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.842356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.860131 23.405355 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.860131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.859683 23.393171 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.859683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.859694 23.393477 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.134056832802656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6784 % Double Excitation Contribution (+/-): 0.1132 % / 99.2084 % ||T1||/||T2|| : 0.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.055550 | | 6 7 | 2 1 | 13 | | 0.016778 | | 7 6 | 1 1 | 10 | | -0.055550 | | 7 6 | 2 1 | 11 | | -0.016778 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.960310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.016473 Printed all double excitations greater than 0.199320 ******************************************************************************* -------------------------- 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= 1.462267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8860929892 24.1118167762 2 1.3557423382 36.8916256557 3 1.4037970582 38.1992611026 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.107658318520805 @@ 5 2 -197.638008969525117 @@ 5 3 -197.589954249604943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2674 % Double Excitation Contribution : 3.7326 % ||T1||/||T2|| : 5.0785 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 | | 0.952025 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.121432 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056711 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.041174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0846 % Double Excitation Contribution : 20.9154 % ||T1||/||T2|| : 1.9445 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 | | 0.623327 | | 3 7 | 1 1 | 35 | | -0.623327 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.295019 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.295019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.177859 Printed all double excitations greater than 0.091467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1538 % Double Excitation Contribution : 69.8462 % ||T1||/||T2|| : 0.6571 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 | | 0.297261 | | 3 7 | 1 1 | 35 | | 0.297261 | | 5 1 | 1 2 | 7 | | -0.325047 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.561036 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.561036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.109825 Printed all double excitations greater than 0.167148 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= 1.403797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886198 24.114688 2 1.356274 36.906098 3 1.405692 38.250814 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= 1.405692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886195 24.114601 2 1.356257 36.905626 3 1.405631 38.249178 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.588119830134474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2720 % Double Excitation Contribution : 3.7280 % ||T1||/||T2|| : 5.0818 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 | | 0.952023 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.121306 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056667 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.041164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7521 % Double Excitation Contribution : 19.2479 % ||T1||/||T2|| : 2.0483 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 | | 0.629944 | | 3 7 | 1 1 | 35 | | -0.629944 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.280891 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.280891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.179724 Printed all double excitations greater than 0.087745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.1001 % Double Excitation Contribution : 68.8999 % ||T1||/||T2|| : 0.6718 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 | | 0.303292 | | 3 7 | 1 1 | 35 | | 0.303292 | | 5 1 | 1 2 | 7 | | -0.326677 | | 5 1 | 2 3 | 14 | | -0.112320 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.556835 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.556835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.111535 Printed all double excitations greater than 0.166012 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= 1.356257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886282 24.116961 2 1.356659 36.916575 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= 1.356659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886281 24.116943 2 1.356656 36.916501 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.637094835222570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2757 % Double Excitation Contribution : 3.7243 % ||T1||/||T2|| : 5.0844 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 | | 0.952023 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.121207 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056632 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.041157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.196240 Printed all double excitations greater than 0.038597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0208 % Double Excitation Contribution : 17.9792 % ||T1||/||T2|| : 2.1359 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 | | 0.634933 | | 3 7 | 1 1 | 35 | | -0.634933 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.269667 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.269667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.181131 Printed all double excitations greater than 0.084804 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.886281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.887026 24.137194 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.887026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.887025 24.137167 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.106726729824231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3096 % Double Excitation Contribution : 3.6904 % ||T1||/||T2|| : 5.1085 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 | | 0.952018 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.120279 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056314 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.041086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196275 Printed all double excitations greater than 0.038421 ******************************************************************************* -------------------------- 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= 1.187791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6787519506 18.4697801101 2 1.0812971556 29.4235923450 3 1.0856901921 29.5431329514 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.314999357203789 @@ 5 2 -197.912454152212234 @@ 5 3 -197.908061115627277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4036 % Double Excitation Contribution (+/-): 0.1246 % / 0.4718 % ||T1||/||T2|| : 12.9102 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 | | 0.979448 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.015476 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0768 % Double Excitation Contribution (+/-): 0.1259 % / 97.7973 % ||T1||/||T2|| : 0.1456 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 | | 0.097366 | | 3 7 | 1 1 | 35 | | -0.097366 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.685959 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.685959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.028822 Printed all double excitations greater than 0.197912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9622 % Double Excitation Contribution (+/-): 0.1239 % / 95.9139 % ||T1||/||T2|| : 0.2031 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 | | -0.129116 | | 3 7 | 1 1 | 35 | | -0.129116 | | 5 1 | 1 2 | 7 | | -0.057955 | | 5 1 | 1 3 | 13 | | -0.040714 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.679117 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.679117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.039811 Printed all double excitations greater than 0.195998 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= 1.085690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678834 18.472007 2 1.083013 29.470287 3 1.087384 29.589230 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= 1.087384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678833 18.471982 2 1.082986 29.469543 3 1.087358 29.588507 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.906393643125512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4042 % Double Excitation Contribution (+/-): 0.1245 % / 0.4713 % ||T1||/||T2|| : 12.9169 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 | | 0.979457 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.015466 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1079 % Double Excitation Contribution (+/-): 0.1259 % / 97.7663 % ||T1||/||T2|| : 0.1467 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 | | 0.098161 | | 3 7 | 1 1 | 35 | | -0.098161 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.685851 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.685851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.029037 Printed all double excitations greater than 0.197881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0370 % Double Excitation Contribution (+/-): 0.1239 % / 95.8391 % ||T1||/||T2|| : 0.2051 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 | | -0.130481 | | 3 7 | 1 1 | 35 | | -0.130481 | | 5 1 | 1 2 | 7 | | -0.058352 | | 5 1 | 1 3 | 13 | | -0.040630 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.678849 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.678849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.040184 Printed all double excitations greater than 0.195921 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= 1.082986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678835 18.472047 2 1.083057 29.471474 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.910694538283337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4042 % Double Excitation Contribution (+/-): 0.1245 % / 0.4713 % ||T1||/||T2|| : 12.9169 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 | | 0.979457 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.015466 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1079 % Double Excitation Contribution (+/-): 0.1259 % / 97.7663 % ||T1||/||T2|| : 0.1467 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 | | 0.098161 | | 3 7 | 1 1 | 35 | | -0.098161 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.685851 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.685851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.029037 Printed all double excitations greater than 0.197881 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.678835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679130 18.480067 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.679130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679130 18.480063 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 -198.314621470661905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4066 % Double Excitation Contribution (+/-): 0.1241 % / 0.4693 % ||T1||/||T2|| : 12.9428 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 | | 0.979497 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.015424 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015407 ******************************************************************************* -------------------------- 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= 1.457727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7339515239 19.9718369070 2 1.2947941725 35.2331416997 3 1.4520450401 39.5121554775 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.259799783920414 @@ 6 2 -197.698957135308973 @@ 6 3 -197.541706267627632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9641 % Double Excitation Contribution : 8.0359 % ||T1||/||T2|| : 3.3829 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 | | 0.947504 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.083027 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.209415 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.061943 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.071079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.191796 Printed all double excitations greater than 0.056695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5497 % Double Excitation Contribution : 95.4503 % ||T1||/||T2|| : 0.2183 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 | | -0.042980 | | 1 6 | 2 1 | 19 | | 0.053682 | | 5 2 | 1 1 | 7 | | 0.190327 | | 5 2 | 2 1 | 8 | | -0.051843 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.936514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.042660 Printed all double excitations greater than 0.195397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0173 % Double Excitation Contribution : 6.9827 % ||T1||/||T2|| : 3.6498 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 | | 0.887105 | | 1 6 | 2 1 | 19 | | -0.248844 | | 5 2 | 2 1 | 8 | | 0.283488 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.062567 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.105973 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.119574 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.062087 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.059969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192891 Printed all double excitations greater than 0.052849 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= 1.452045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733955 19.971930 2 1.294932 35.236882 3 1.452049 39.512260 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.541702438637429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9663 % Double Excitation Contribution : 8.0337 % ||T1||/||T2|| : 3.3834 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 | | 0.947516 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.083028 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.209360 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.061940 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.071083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.191798 Printed all double excitations greater than 0.056687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5500 % Double Excitation Contribution : 95.4500 % ||T1||/||T2|| : 0.2183 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 | | -0.043040 | | 1 6 | 2 1 | 19 | | 0.053701 | | 5 2 | 1 1 | 7 | | 0.190308 | | 5 2 | 2 1 | 8 | | -0.051863 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.936505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.042661 Printed all double excitations greater than 0.195397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0166 % Double Excitation Contribution : 6.9834 % ||T1||/||T2|| : 3.6496 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 | | 0.887102 | | 1 6 | 2 1 | 19 | | -0.248841 | | 5 2 | 2 1 | 8 | | 0.283485 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.062619 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.105966 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.119579 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.062092 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.059969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192890 Printed all double excitations greater than 0.052852 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= 1.294932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734071 19.975080 2 1.298602 35.336747 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= 1.298602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734069 19.975025 2 1.298518 35.334469 Converged root to diff. 0.000084 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.695233437390414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0374 % Double Excitation Contribution : 7.9626 % ||T1||/||T2|| : 3.3998 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 | | 0.947904 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082909 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.207968 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.061713 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.070915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.191872 Printed all double excitations greater than 0.056436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5591 % Double Excitation Contribution : 95.4409 % ||T1||/||T2|| : 0.2186 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 | | -0.044475 | | 1 6 | 2 1 | 19 | | 0.054224 | | 5 2 | 1 1 | 7 | | 0.189690 | | 5 2 | 2 1 | 8 | | -0.053034 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.936134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.042704 Printed all double excitations greater than 0.195388 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.734069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734453 19.985480 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.734453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734453 19.985474 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.259298616525541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2550 % Double Excitation Contribution : 7.7450 % ||T1||/||T2|| : 3.4513 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 | | 0.949092 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082532 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.203633 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.061039 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.070427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192099 Printed all double excitations greater than 0.055660 ******************************************************************************* -------------------------- 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= 1.417425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6870098806 18.6944898166 2 1.2235199660 33.2936718821 3 1.4143939211 38.4876164124 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.306741427185813 @@ 6 2 -197.770231341816583 @@ 6 3 -197.579357386628345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4553 % Double Excitation Contribution (+/-): 0.1681 % / 1.3766 % ||T1||/||T2|| : 7.9835 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 | | 0.978072 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.081237 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029548 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034398 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3595 % Double Excitation Contribution (+/-): 1.4644 % / 89.1761 % ||T1||/||T2|| : 0.3213 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 | | -0.061870 | | 1 6 | 2 1 | 19 | | 0.131875 | | 5 2 | 1 1 | 7 | | 0.250033 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.911413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.061187 Printed all double excitations greater than 0.190411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7078 % Double Excitation Contribution (+/-): 0.2176 % / 1.0746 % ||T1||/||T2|| : 8.7399 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 | | 0.905144 | | 5 2 | 2 1 | 8 | | 0.389263 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.048064 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033815 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025488 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.027672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022735 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= 1.414394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687009 18.694456 2 1.223597 33.295774 3 1.414393 38.487587 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.579358463057503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4554 % Double Excitation Contribution (+/-): 0.1681 % / 1.3764 % ||T1||/||T2|| : 7.9839 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 | | 0.978073 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.081225 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029547 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034399 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3601 % Double Excitation Contribution (+/-): 1.4644 % / 89.1755 % ||T1||/||T2|| : 0.3214 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 | | -0.061917 | | 1 6 | 2 1 | 19 | | 0.131872 | | 5 2 | 1 1 | 7 | | 0.250032 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.911409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.061189 Printed all double excitations greater than 0.190410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7078 % Double Excitation Contribution (+/-): 0.2176 % / 1.0746 % ||T1||/||T2|| : 8.7398 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 | | 0.905144 | | 5 2 | 2 1 | 8 | | 0.389263 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.048062 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033814 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025489 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.027672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022735 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= 1.223597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687085 18.696542 2 1.228342 33.424877 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= 1.228342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687086 18.696549 2 1.228229 33.421823 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= 1.228229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687086 18.696548 2 1.228232 33.421894 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.765519265000819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4712 % Double Excitation Contribution (+/-): 0.1678 % / 1.3610 % ||T1||/||T2|| : 8.0257 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 | | 0.978182 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.080443 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029417 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034303 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4135 % Double Excitation Contribution (+/-): 1.4695 % / 89.1169 % ||T1||/||T2|| : 0.3224 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 | | -0.064981 | | 1 6 | 2 1 | 19 | | 0.133586 | | 5 2 | 1 1 | 7 | | 0.248853 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.910674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.061363 Printed all double excitations greater than 0.190354 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.687086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687292 18.702165 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.687292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687292 18.702168 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 -198.306459248281953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5086 % Double Excitation Contribution (+/-): 0.1672 % / 1.3242 % ||T1||/||T2|| : 8.1272 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 | | 0.978446 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.078565 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029115 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034045 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024424 ******************************************************************************* -------------------------- 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= 1.457727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7339515239 19.9718369070 2 1.2947941725 35.2331416997 3 1.4520450401 39.5121554775 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.259799783920414 @@ 7 2 -197.698957135308973 @@ 7 3 -197.541706267627632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9641 % Double Excitation Contribution : 8.0359 % ||T1||/||T2|| : 3.3829 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 | | 0.947504 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.083027 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.209415 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.061943 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.071079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.191796 Printed all double excitations greater than 0.056695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5497 % Double Excitation Contribution : 95.4503 % ||T1||/||T2|| : 0.2183 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 | | -0.042980 | | 1 7 | 2 1 | 20 | | 0.053682 | | 5 3 | 1 1 | 8 | | 0.190327 | | 5 3 | 2 1 | 9 | | -0.051843 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.936514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.042660 Printed all double excitations greater than 0.195397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0173 % Double Excitation Contribution : 6.9827 % ||T1||/||T2|| : 3.6498 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 | | 0.887105 | | 1 7 | 2 1 | 20 | | -0.248844 | | 5 3 | 2 1 | 9 | | 0.283488 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.062567 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.105973 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.119574 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.062087 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.059969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192891 Printed all double excitations greater than 0.052849 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= 1.452045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733955 19.971930 2 1.294932 35.236882 3 1.452049 39.512260 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.541702438637429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9663 % Double Excitation Contribution : 8.0337 % ||T1||/||T2|| : 3.3834 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 | | 0.947516 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.083028 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.209360 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.061940 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.071083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.191798 Printed all double excitations greater than 0.056687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5500 % Double Excitation Contribution : 95.4500 % ||T1||/||T2|| : 0.2183 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 | | -0.043040 | | 1 7 | 2 1 | 20 | | 0.053701 | | 5 3 | 1 1 | 8 | | 0.190308 | | 5 3 | 2 1 | 9 | | -0.051863 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.936505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.042661 Printed all double excitations greater than 0.195397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0166 % Double Excitation Contribution : 6.9834 % ||T1||/||T2|| : 3.6496 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 | | 0.887102 | | 1 7 | 2 1 | 20 | | -0.248841 | | 5 3 | 2 1 | 9 | | 0.283485 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.062619 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.105966 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.119579 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.062092 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.059969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192890 Printed all double excitations greater than 0.052852 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= 1.294932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734071 19.975080 2 1.298602 35.336747 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= 1.298602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734069 19.975025 2 1.298518 35.334469 Converged root to diff. 0.000084 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.695233437390414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0374 % Double Excitation Contribution : 7.9626 % ||T1||/||T2|| : 3.3998 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 | | 0.947904 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082909 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.207968 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.061713 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.070915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.191872 Printed all double excitations greater than 0.056436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5591 % Double Excitation Contribution : 95.4409 % ||T1||/||T2|| : 0.2186 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 | | -0.044475 | | 1 7 | 2 1 | 20 | | 0.054224 | | 5 3 | 1 1 | 8 | | 0.189690 | | 5 3 | 2 1 | 9 | | -0.053034 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.936134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.042704 Printed all double excitations greater than 0.195388 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.734069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734453 19.985480 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.734453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734453 19.985474 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.259298616525541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2550 % Double Excitation Contribution : 7.7450 % ||T1||/||T2|| : 3.4513 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 | | 0.949092 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082532 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.203633 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.061039 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.070427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192099 Printed all double excitations greater than 0.055660 ******************************************************************************* -------------------------- 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= 1.417425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6870098806 18.6944898166 2 1.2235199660 33.2936718821 3 1.4143939211 38.4876164124 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.306741427185813 @@ 7 2 -197.770231341816555 @@ 7 3 -197.579357386628345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4553 % Double Excitation Contribution (+/-): 0.1681 % / 1.3766 % ||T1||/||T2|| : 7.9835 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 | | 0.978072 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.081237 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029548 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034398 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3595 % Double Excitation Contribution (+/-): 1.4644 % / 89.1761 % ||T1||/||T2|| : 0.3213 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 | | -0.061870 | | 1 7 | 2 1 | 20 | | 0.131875 | | 5 3 | 1 1 | 8 | | 0.250033 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.911413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.061187 Printed all double excitations greater than 0.190411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7078 % Double Excitation Contribution (+/-): 0.2176 % / 1.0746 % ||T1||/||T2|| : 8.7399 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 | | 0.905144 | | 5 3 | 2 1 | 9 | | 0.389263 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.048064 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033815 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025488 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.027672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022735 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= 1.414394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687009 18.694456 2 1.223597 33.295774 3 1.414393 38.487587 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.579358463057503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4554 % Double Excitation Contribution (+/-): 0.1681 % / 1.3764 % ||T1||/||T2|| : 7.9839 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 | | 0.978073 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.081225 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029547 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034399 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3601 % Double Excitation Contribution (+/-): 1.4644 % / 89.1755 % ||T1||/||T2|| : 0.3214 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 | | -0.061917 | | 1 7 | 2 1 | 20 | | 0.131872 | | 5 3 | 1 1 | 8 | | 0.250032 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.911409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.061189 Printed all double excitations greater than 0.190410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7078 % Double Excitation Contribution (+/-): 0.2176 % / 1.0746 % ||T1||/||T2|| : 8.7398 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 | | 0.905144 | | 5 3 | 2 1 | 9 | | 0.389263 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.048062 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033814 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025489 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.027672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022735 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= 1.223597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687085 18.696542 2 1.228342 33.424877 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= 1.228342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687086 18.696549 2 1.228229 33.421823 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= 1.228229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687086 18.696548 2 1.228232 33.421894 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.765519265000819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4712 % Double Excitation Contribution (+/-): 0.1678 % / 1.3610 % ||T1||/||T2|| : 8.0257 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 | | 0.978182 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.080443 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029417 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034303 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4135 % Double Excitation Contribution (+/-): 1.4695 % / 89.1169 % ||T1||/||T2|| : 0.3224 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 | | -0.064981 | | 1 7 | 2 1 | 20 | | 0.133586 | | 5 3 | 1 1 | 8 | | 0.248853 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.910674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.061363 Printed all double excitations greater than 0.190354 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.687086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687292 18.702165 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.687292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687292 18.702168 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 -198.306459248281953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5086 % Double Excitation Contribution (+/-): 0.1672 % / 1.3242 % ||T1||/||T2|| : 8.1272 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 | | 0.978446 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.078565 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029115 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034045 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024424 ******************************************************************************* -------------------------- 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= 1.363940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0722174787 29.1765217700 2 1.3565992997 36.9149447627 3 1.3590885769 36.9826814411 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.921533829054255 @@ 8 2 -197.637152008085650 @@ 8 3 -197.634662730879825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4240 % Double Excitation Contribution : 99.5760 % ||T1||/||T2|| : 0.0653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.043058 | | 3 6 | 1 1 | 10 | | -0.043058 | | 6 3 | 1 1 | 6 | | -0.013623 | | 7 2 | 1 1 | 4 | | 0.013623 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.692166 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.692166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.013023 Printed all double excitations greater than 0.199576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8336 % Double Excitation Contribution : 18.1664 % ||T1||/||T2|| : 2.1224 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 | | 0.634201 | | 3 6 | 1 1 | 10 | | 0.634201 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.271350 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.271350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.180924 Printed all double excitations greater than 0.085244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1287 % Double Excitation Contribution : 2.8713 % ||T1||/||T2|| : 5.8161 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 | | -0.690485 | | 3 6 | 1 1 | 10 | | 0.690485 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.048114 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.048114 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.037604 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.037604 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.041460 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.041460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.033890 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= 1.359089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.072307 29.178955 2 1.356638 36.915988 3 1.359087 36.982627 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.634664717878223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4243 % Double Excitation Contribution : 99.5757 % ||T1||/||T2|| : 0.0653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.043075 | | 3 6 | 1 1 | 10 | | -0.043075 | | 6 3 | 1 1 | 6 | | -0.013621 | | 7 2 | 1 1 | 4 | | 0.013621 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.692165 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.692165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.013027 Printed all double excitations greater than 0.199575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9510 % Double Excitation Contribution : 18.0490 % ||T1||/||T2|| : 2.1308 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 | | 0.634659 | | 3 6 | 1 1 | 10 | | 0.634659 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.270293 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.270293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.181054 Printed all double excitations greater than 0.084968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1285 % Double Excitation Contribution : 2.8715 % ||T1||/||T2|| : 5.8159 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 | | -0.690484 | | 3 6 | 1 1 | 10 | | 0.690484 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.048114 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.048114 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.037604 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.037604 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.041473 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.041473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.033891 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= 1.356638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.072352 29.180182 2 1.356656 36.916484 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.637095450554284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4243 % Double Excitation Contribution : 99.5757 % ||T1||/||T2|| : 0.0653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.043075 | | 3 6 | 1 1 | 10 | | -0.043075 | | 6 3 | 1 1 | 6 | | -0.013621 | | 7 2 | 1 1 | 4 | | 0.013621 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.692165 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.692165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.013027 Printed all double excitations greater than 0.199575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0110 % Double Excitation Contribution : 17.9890 % ||T1||/||T2|| : 2.1352 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 | | 0.634897 | | 3 6 | 1 1 | 10 | | 0.634897 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.269753 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.269753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.181120 Printed all double excitations greater than 0.084827 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.072352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.077324 29.315488 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.077324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.077242 29.313237 Converged root to diff. 0.000083 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.916509628458641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4410 % Double Excitation Contribution : 99.5590 % ||T1||/||T2|| : 0.0666 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 | | 0.044015 | | 3 6 | 1 1 | 10 | | -0.044015 | | 6 3 | 1 1 | 6 | | -0.013677 | | 7 2 | 1 1 | 4 | | 0.013677 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.692107 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.692107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.013282 Printed all double excitations greater than 0.199558 ******************************************************************************* -------------------------- 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= 1.354357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0783616441 29.3437130152 2 1.2997177471 35.3671189797 3 1.3168816344 35.8341721114 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.915389663658715 @@ 8 2 -197.694033560711858 @@ 8 3 -197.676869673418736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0243 % Double Excitation Contribution (+/-): 0.1259 % / 97.8498 % ||T1||/||T2|| : 0.1437 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 | | -0.096002 | | 3 6 | 1 1 | 10 | | -0.096002 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.686143 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.686143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.028455 Printed all double excitations greater than 0.197965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9661 % Double Excitation Contribution (+/-): 0.2023 % / 65.8316 % ||T1||/||T2|| : 0.7172 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 | | 0.402499 | | 3 6 | 1 1 | 10 | | -0.402499 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.559027 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.559027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.116561 Printed all double excitations greater than 0.162522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0828 % Double Excitation Contribution (+/-): 0.2389 % / 0.6783 % ||T1||/||T2|| : 10.3936 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 | | 0.691564 | | 3 6 | 1 1 | 10 | | 0.691564 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.023093 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.023093 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.020624 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.023095 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.020624 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.023095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019154 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= 1.316882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.079037 29.362103 2 1.301402 35.412956 3 1.316888 35.834334 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.676863724934975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0359 % Double Excitation Contribution (+/-): 0.1259 % / 97.8382 % ||T1||/||T2|| : 0.1442 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 | | -0.096308 | | 3 6 | 1 1 | 10 | | -0.096308 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.686101 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.686101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.028537 Printed all double excitations greater than 0.197954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4428 % Double Excitation Contribution (+/-): 0.2048 % / 64.3524 % ||T1||/||T2|| : 0.7410 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 | | 0.411379 | | 3 6 | 1 1 | 10 | | -0.411379 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.552555 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.552555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.119068 Printed all double excitations greater than 0.160695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0830 % Double Excitation Contribution (+/-): 0.2386 % / 0.6783 % ||T1||/||T2|| : 10.3950 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 | | 0.691572 | | 3 6 | 1 1 | 10 | | 0.691572 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.023076 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.023076 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.020609 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.023158 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.020609 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.023158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019152 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= 1.301402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.079312 29.369565 2 1.302084 35.431521 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= 1.302084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.079300 29.369241 2 1.302064 35.430960 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.691687446261199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0381 % Double Excitation Contribution (+/-): 0.1259 % / 97.8361 % ||T1||/||T2|| : 0.1442 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 | | -0.096359 | | 3 6 | 1 1 | 10 | | -0.096359 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.686094 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.686094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.028552 Printed all double excitations greater than 0.197951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0652 % Double Excitation Contribution (+/-): 0.2059 % / 63.7289 % ||T1||/||T2|| : 0.7511 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 | | 0.415064 | | 3 6 | 1 1 | 10 | | -0.415064 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.549806 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.549806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.120109 Printed all double excitations greater than 0.159918 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.079300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.083118 29.473149 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.083118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.083057 29.471475 Converged root to diff. 0.000062 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.910694496379421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1101 % Double Excitation Contribution (+/-): 0.1259 % / 97.7640 % ||T1||/||T2|| : 0.1468 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 | | -0.098220 | | 3 6 | 1 1 | 10 | | -0.098220 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.685842 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.685842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.029052 Printed all double excitations greater than 0.197879 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6079666013 Total MP2 energy: -198.9808821881 Total CC2 energy: -198.9826382426 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2459307 | 33.90350 | 273450.189 | 95.83 | | ^1Ag | 2 | 1.5214141 | 41.39978 | 333911.797 | 98.08 | | ^1Ag | 3 | 1.6117818 | 43.85881 | 353745.207 | 95.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1501406 | 31.29692 | 252426.690 | 99.15 | | ^3Ag | 2 | 1.3922552 | 37.88519 | 305564.704 | 99.68 | | ^3Ag | 3 | 1.4614322 | 39.76759 | 320747.290 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4430116 | 12.05496 | 97229.814 | 97.75 | | ^1B3u | 2 | 1.2959121 | 35.26356 | 284419.834 | 96.48 | | ^1B3u | 3 | 1.7127915 | 46.60743 | 375914.285 | 97.93 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3765934 | 10.24763 | 82652.703 | 99.29 | | ^3B3u | 2 | 1.2682111 | 34.50978 | 278340.154 | 98.86 | | ^3B3u | 3 | 1.6859533 | 45.87712 | 370023.982 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4430116 | 12.05496 | 97229.814 | 97.75 | | ^1B2u | 2 | 1.2959121 | 35.26356 | 284419.834 | 96.48 | | ^1B2u | 3 | 1.7127915 | 46.60743 | 375914.285 | 97.93 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3765934 | 10.24763 | 82652.703 | 99.29 | | ^3B2u | 2 | 1.2682111 | 34.50978 | 278340.154 | 98.86 | | ^3B2u | 3 | 1.6859533 | 45.87712 | 370023.982 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.5100281 | 41.08995 | 331412.855 | 98.25 | | ^1B1g | 2 | 1.5214141 | 41.39978 | 333911.803 | 97.81 | | ^1B1g | 3 | 1.6849713 | 45.85040 | 369808.443 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4614322 | 39.76759 | 320747.295 | 99.54 | | ^3B1g | 2 | 1.5103564 | 41.09889 | 331484.906 | 99.28 | | ^3B1g | 3 | 1.6662882 | 45.34201 | 365707.974 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8941152 | 24.33011 | 196235.599 | 97.55 | | ^1B1u | 2 | 1.3647901 | 37.13783 | 299536.807 | 97.74 | | ^1B1u | 3 | 1.4683398 | 39.95556 | 322263.333 | 96.62 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6859196 | 18.66482 | 150541.945 | 99.53 | | ^3B1u | 2 | 1.2524775 | 34.08165 | 274887.041 | 99.45 | | ^3B1u | 3 | 1.3168496 | 35.83330 | 289015.078 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7491478 | 20.38535 | 164418.940 | 96.71 | | ^1B2g | 2 | 1.4665238 | 39.90614 | 321864.766 | 97.64 | | ^1B2g | 3 | 1.5290634 | 41.60793 | 335590.619 | 97.40 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6940417 | 18.88584 | 152324.551 | 99.11 | | ^3B2g | 2 | 1.4260857 | 38.80577 | 312989.628 | 99.34 | | ^3B2g | 3 | 1.5010098 | 40.84455 | 329433.564 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7491478 | 20.38535 | 164418.940 | 96.71 | | ^1B3g | 2 | 1.4665238 | 39.90614 | 321864.766 | 97.64 | | ^1B3g | 3 | 1.5290634 | 41.60793 | 335590.619 | 97.40 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6940417 | 18.88584 | 152324.551 | 99.11 | | ^3B3g | 2 | 1.4260857 | 38.80577 | 312989.628 | 99.34 | | ^3B3g | 3 | 1.5010098 | 40.84455 | 329433.564 | 99.12 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3578097 | 36.94788 | 298004.791 | 97.86 | | ^1Au | 2 | 1.3647901 | 37.13783 | 299536.804 | 97.74 | | ^1Au | 3 | 1.8372977 | 49.99541 | 403240.229 | 95.79 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3168498 | 35.83331 | 289015.128 | 99.27 | | ^3Au | 2 | 1.3582087 | 36.95874 | 298092.356 | 99.13 | | ^3Au | 3 | 1.8145237 | 49.37570 | 398241.922 | 98.22 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.7367074931 2 ^1Ag -197.4612241355 3 ^1Ag -197.3708564685 1 ^3Ag -197.8324976038 2 ^3Ag -197.5903829974 3 ^3Ag -197.5212060432 1 ^1B3u -198.5396266078 2 ^1B3u -197.6867261143 3 ^1B3u -197.2698467157 1 ^3B3u -198.6060448127 2 ^3B3u -197.7144271731 3 ^3B3u -197.2966849134 1 ^1B2u -198.5396266078 2 ^1B2u -197.6867261143 3 ^1B2u -197.2698467157 1 ^3B2u -198.6060448127 2 ^3B2u -197.7144271731 3 ^3B2u -197.2966849134 1 ^1B1g -197.4726101527 2 ^1B1g -197.4612241091 3 ^1B1g -197.2976669798 1 ^3B1g -197.5212060196 2 ^3B1g -197.4722818662 3 ^3B1g -197.3163500914 1 ^1B1u -198.0885230590 2 ^1B1u -197.6178481167 3 ^1B1u -197.5142984437 1 ^3B1u -198.2967186656 2 ^3B1u -197.7301607142 3 ^3B1u -197.6657886404 1 ^1B2g -198.2334904247 2 ^1B2g -197.5161144469 3 ^1B2g -197.4535748610 1 ^3B2g -198.2885965166 2 ^3B2g -197.5565525552 3 ^3B2g -197.4816284659 1 ^1B3g -198.2334904247 2 ^1B3g -197.5161144469 3 ^1B3g -197.4535748610 1 ^3B3g -198.2885965166 2 ^3B3g -197.5565525552 3 ^3B3g -197.4816284659 1 ^1Au -197.6248284944 2 ^1Au -197.6178481287 3 ^1Au -197.1453405568 1 ^3Au -197.6657884146 2 ^3Au -197.6244295217 3 ^3Au -197.1681145180 Total SCF energy: -198.6079666013 Total RSTAR energy: -198.9826382426 Total CCSD energy: -198.9887549246 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0208924 | 27.77990 | 224059.992 | 0.56 | | ^1Ag | 2 | 1.0286857 | 27.99196 | 225770.416 | 9.97 | | ^1Ag | 3 | 1.2324395 | 33.53639 | 270489.208 | 90.17 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1405055 | 31.03473 | 250312.032 | 98.89 | | ^3Ag | 2 | 1.3867471 | 37.73531 | 304355.816 | 99.62 | | ^3Ag | 3 | 1.4578803 | 39.67094 | 319967.735 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4415220 | 12.01443 | 96902.886 | 97.09 | | ^1B3u | 2 | 1.2902047 | 35.10826 | 283167.202 | 94.76 | | ^1B3u | 3 | 1.6462119 | 44.79570 | 361301.742 | 7.59 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3738503 | 10.17298 | 82050.650 | 99.17 | | ^3B3u | 2 | 1.2620379 | 34.34180 | 276985.295 | 98.54 | | ^3B3u | 3 | 1.6112749 | 43.84502 | 353633.965 | 25.32 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4415220 | 12.01443 | 96902.886 | 97.09 | | ^1B2u | 2 | 1.2902047 | 35.10826 | 283167.202 | 94.76 | | ^1B2u | 3 | 1.6462119 | 44.79570 | 361301.742 | 7.59 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3738503 | 10.17298 | 82050.650 | 99.17 | | ^3B2u | 2 | 1.2620379 | 34.34180 | 276985.295 | 98.54 | | ^3B2u | 3 | 1.6112749 | 43.84502 | 353633.965 | 25.32 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0208930 | 27.77991 | 224060.121 | 0.29 | | ^1B1g | 2 | 1.5082906 | 41.04267 | 331031.514 | 98.08 | | ^1B1g | 3 | 1.5209977 | 41.38845 | 333820.401 | 97.12 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9921807 | 26.99861 | 217758.490 | 1.14 | | ^3B1g | 2 | 1.4578811 | 39.67096 | 319967.916 | 99.51 | | ^3B1g | 3 | 1.5074201 | 41.01899 | 330840.470 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8914724 | 24.25820 | 195655.573 | 96.67 | | ^1B1u | 2 | 1.3639400 | 37.11470 | 299350.234 | 96.92 | | ^1B1u | 3 | 1.4622673 | 39.79032 | 320930.573 | 89.32 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6800423 | 18.50489 | 149252.028 | 99.44 | | ^3B1u | 2 | 1.1856511 | 32.26321 | 260220.339 | 6.03 | | ^3B1u | 3 | 1.1877911 | 32.32144 | 260690.014 | 20.27 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7370888 | 20.05721 | 161772.288 | 93.91 | | ^1B2g | 2 | 1.4171711 | 38.56319 | 311033.105 | 10.29 | | ^1B2g | 3 | 1.4577274 | 39.66678 | 319934.186 | 88.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6882426 | 18.72803 | 151051.790 | 98.79 | | ^3B2g | 2 | 1.3526513 | 36.80751 | 296872.635 | 16.73 | | ^3B2g | 3 | 1.4174248 | 38.57009 | 311088.793 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7370888 | 20.05721 | 161772.288 | 93.91 | | ^1B3g | 2 | 1.4171711 | 38.56319 | 311033.105 | 10.29 | | ^1B3g | 3 | 1.4577274 | 39.66678 | 319934.186 | 88.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6882426 | 18.72803 | 151051.790 | 98.79 | | ^3B3g | 2 | 1.3526513 | 36.80751 | 296872.635 | 16.73 | | ^3B3g | 3 | 1.4174248 | 38.57009 | 311088.793 | 98.78 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1805950 | 32.12562 | 259110.652 | 1.04 | | ^1Au | 2 | 1.3599938 | 37.00731 | 298484.135 | 96.95 | | ^1Au | 3 | 1.3639400 | 37.11470 | 299350.234 | 96.92 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1856511 | 32.26321 | 260220.347 | 6.03 | | ^3Au | 2 | 1.3182882 | 35.87245 | 289330.806 | 98.96 | | ^3Au | 3 | 1.3543572 | 36.85393 | 297247.039 | 98.76 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.9678624769 2 ^1Ag -197.9600692118 3 ^1Ag -197.7563154009 1 ^3Ag -197.8482493771 2 ^3Ag -197.6020077790 3 ^3Ag -197.5308746396 1 ^1B3u -198.5472328856 2 ^1B3u -197.6985502060 3 ^1B3u -197.3425430449 1 ^3B3u -198.6149046519 2 ^3B3u -197.7267170486 3 ^3B3u -197.3774800082 1 ^1B2u -198.5472328856 2 ^1B2u -197.6985502060 3 ^1B2u -197.3425430449 1 ^3B2u -198.6149046519 2 ^3B2u -197.7267170486 3 ^3B2u -197.3774800082 1 ^1B1g -197.9678618875 2 ^1B1g -197.4804643534 3 ^1B1g -197.4677572505 1 ^3B1g -197.9965742304 2 ^3B1g -197.5308738143 3 ^3B1g -197.4813348130 1 ^1B1u -198.0972825309 2 ^1B1u -197.6248148865 3 ^1B1u -197.5264876272 1 ^3B1u -198.3087126423 2 ^3B1u -197.8031038079 3 ^3B1u -197.8009638126 1 ^1B2g -198.2516661401 2 ^1B2g -197.5715838110 3 ^1B2g -197.5310275025 1 ^3B2g -198.3005123235 2 ^3B2g -197.6361036597 3 ^3B2g -197.5713300786 1 ^1B3g -198.2516661401 2 ^1B3g -197.5715838110 3 ^1B3g -197.5310275025 1 ^3B3g -198.3005123235 2 ^3B3g -197.6361036597 3 ^3B3g -197.5713300786 1 ^1Au -197.8081599166 2 ^1Au -197.6287611231 3 ^1Au -197.6248148868 1 ^3Au -197.8031037753 2 ^3Au -197.6704667606 3 ^3Au -197.6343977480 Total SCF energy: -198.6079666013 Total RSTAR energy: -198.9887549246 Total CC3 energy: -198.9937513078 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8946551 | 24.34480 | 196354.095 | 0.35 | | ^1Ag | 2 | 0.9131471 | 24.84800 | 200412.615 | 4.49 | | ^1Ag | 3 | 1.2197068 | 33.18991 | 267694.697 | 88.54 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1405132 | 31.03494 | 250313.703 | 98.78 | | ^3Ag | 2 | 1.3855972 | 37.70402 | 304103.440 | 99.59 | | ^3Ag | 3 | 1.4565029 | 39.63346 | 319665.437 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4413265 | 12.00910 | 96859.965 | 96.80 | | ^1B3u | 2 | 1.2902501 | 35.10949 | 283177.161 | 93.55 | | ^1B3u | 3 | 1.5280798 | 41.58117 | 335374.748 | 1.88 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3740436 | 10.17824 | 82093.087 | 99.10 | | ^3B3u | 2 | 1.2621657 | 34.34528 | 277013.346 | 98.22 | | ^3B3u | 3 | 1.4978426 | 40.75837 | 328738.441 | 5.93 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4413265 | 12.00910 | 96859.965 | 96.80 | | ^1B2u | 2 | 1.2902501 | 35.10949 | 283177.161 | 93.55 | | ^1B2u | 3 | 1.5280798 | 41.58117 | 335374.748 | 1.88 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3740436 | 10.17824 | 82093.087 | 99.10 | | ^3B2u | 2 | 1.2621657 | 34.34528 | 277013.346 | 98.22 | | ^3B2u | 3 | 1.4978426 | 40.75837 | 328738.441 | 5.93 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8946546 | 24.34479 | 196353.994 | 0.18 | | ^1B1g | 2 | 1.5073989 | 41.01841 | 330835.805 | 97.91 | | ^1B1g | 3 | 1.5188124 | 41.32899 | 333340.784 | 95.21 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8596945 | 23.39348 | 188681.126 | 0.68 | | ^3B1g | 2 | 1.4565057 | 39.63354 | 319666.047 | 99.46 | | ^3B1g | 3 | 1.5025475 | 40.88640 | 329771.051 | 95.85 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8870246 | 24.13717 | 194679.390 | 96.31 | | ^1B1u | 2 | 1.3566565 | 36.91650 | 297751.676 | 82.02 | | ^1B1u | 3 | 1.4056315 | 38.24918 | 308500.448 | 31.10 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6791298 | 18.48006 | 149051.769 | 99.41 | | ^3B1u | 2 | 1.0830568 | 29.47147 | 237703.483 | 2.11 | | ^3B1u | 3 | 1.0873577 | 29.58851 | 238647.420 | 4.04 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7344527 | 19.98547 | 161193.732 | 92.25 | | ^1B2g | 2 | 1.2985179 | 35.33447 | 284991.728 | 4.56 | | ^1B2g | 3 | 1.4520489 | 39.51226 | 318687.887 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6872921 | 18.70217 | 150843.170 | 98.51 | | ^3B2g | 2 | 1.2282320 | 33.42189 | 269565.772 | 9.41 | | ^3B2g | 3 | 1.4143928 | 38.48759 | 310423.345 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7344527 | 19.98547 | 161193.732 | 92.25 | | ^1B3g | 2 | 1.2985179 | 35.33447 | 284991.728 | 4.56 | | ^1B3g | 3 | 1.4520489 | 39.51226 | 318687.887 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6872921 | 18.70217 | 150843.170 | 98.51 | | ^3B3g | 2 | 1.2282320 | 33.42189 | 269565.772 | 9.41 | | ^3B3g | 3 | 1.4143928 | 38.48759 | 310423.345 | 98.71 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0772417 | 29.31324 | 236427.218 | 0.44 | | ^1Au | 2 | 1.3566559 | 36.91648 | 297751.541 | 82.01 | | ^1Au | 3 | 1.3590866 | 36.98263 | 298285.026 | 97.13 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0830568 | 29.47148 | 237703.492 | 2.11 | | ^3Au | 2 | 1.3020639 | 35.43096 | 285769.983 | 36.07 | | ^3Au | 3 | 1.3168876 | 35.83433 | 289023.414 | 99.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0990962161 2 ^1Ag -198.0806042364 3 ^1Ag -197.7740445101 1 ^3Ag -197.8532381461 2 ^3Ag -197.6081540704 3 ^3Ag -197.5372483924 1 ^1B3u -198.5524248318 2 ^1B3u -197.7035012136 3 ^1B3u -197.4656715056 1 ^3B3u -198.6197076791 2 ^3B3u -197.7315856213 3 ^3B3u -197.4959087444 1 ^1B2u -198.5524248318 2 ^1B2u -197.7035012136 3 ^1B2u -197.4656715056 1 ^3B2u -198.6197076791 2 ^3B2u -197.7315856213 3 ^3B2u -197.4959087444 1 ^1B1g -198.0990966739 2 ^1B1g -197.4863524524 3 ^1B1g -197.4749389281 1 ^3B1g -198.1340568328 2 ^3B1g -197.5372456165 3 ^3B1g -197.4912038300 1 ^1B1u -198.1067267298 2 ^1B1u -197.6370948352 3 ^1B1u -197.5881198301 1 ^3B1u -198.3146214707 2 ^3B1u -197.9106945383 3 ^3B1u -197.9063936431 1 ^1B2g -198.2592986165 2 ^1B2g -197.6952334374 3 ^1B2g -197.5417024386 1 ^3B2g -198.3064592483 2 ^3B2g -197.7655192650 3 ^3B2g -197.5793584631 1 ^1B3g -198.2592986165 2 ^1B3g -197.6952334374 3 ^1B3g -197.5417024386 1 ^3B3g -198.3064592483 2 ^3B3g -197.7655192650 3 ^3B3g -197.5793584631 1 ^1Au -197.9165096285 2 ^1Au -197.6370954506 3 ^1Au -197.6346647179 1 ^3Au -197.9106944964 2 ^3Au -197.6916874463 3 ^3Au -197.6768637249 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1980.998 352.084 Date and time (Linux) : Wed Oct 9 09:51:46 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 33 minutes 1 second Total wall time used in DALTON: 5 minutes 52 seconds Date and time (Linux) : Wed Oct 9 09:51:46 2019 Host name : nazare014.cluster