************************************************************************ *************** 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 09:56:26 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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 0.55000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.218657 0.000000 1.000000 0.000000 IC 3.218657 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 157015.48 MHz ( 5.237473 cm-1) @ Nuclear repulsion energy : 73.636363636364 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.697100 -2.324710 -0.502269 Huckel EHT eigenvalues for symmetry : 2 -1.035475 Huckel EHT eigenvalues for symmetry : 3 -1.035475 Huckel EHT eigenvalues for symmetry : 5 -26.497319 -1.208242 -0.140761 Huckel EHT eigenvalues for symmetry : 6 -0.424525 Huckel EHT eigenvalues for symmetry : 7 -0.424525 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:56:26 2019 Host name : nazare070.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -191.898475340 7.56D+00 -1.92D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.912606 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -193.648928794 1.94D+00 -1.75D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.899051 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -193.806701117 7.72D-01 -1.58D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.920864 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -193.825826252 8.34D-02 -1.91D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.914868 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -193.826359185 1.42D-02 -5.33D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915000 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -193.826370234 8.71D-04 -1.10D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.914935 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -193.826370274 1.64D-04 -3.96D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.914939 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -193.826370275 7.95D-06 -8.20D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.914938 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -193.826370275 5.53D-07 -3.30D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -193.826370274606 5.53D-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 -26.71646244 -3.17150291 -1.21964654 1.05743754 1.48107648 3.03158677 5.00915409 7.54953623 2 B3u -1.69557403 0.98467574 4.06129937 3 B2u -1.69557403 0.98467574 4.06129937 4 B1g 3.03158677 5 B1u -26.62906293 -1.19855929 0.85666390 2.76173870 3.56085183 4.68801702 8.95782097 10.33880750 6 B2g -0.11502287 1.59474994 6.38712621 7 B3g -0.11502287 1.59474994 6.38712621 8 Au 4.68801702 E(LUMO) : 0.85666390 au (symmetry 5) - E(HOMO) : -0.11502287 au (symmetry 7) ------------------------------------------ gap : 0.97168678 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.026 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -193.826370274606 @ Nuclear repulsion: 73.636363636364 @ Electronic energy: -267.462733910970 @ Final gradient norm: 0.000000552620 Date and time (Linux) : Wed Oct 9 09:56:26 2019 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7029 -0.0963 0.0422 -0.0894 0.3246 0.0000 -0.4635 2 F :s 0.0029 0.5708 0.3427 -0.3264 1.4187 0.0000 -0.9100 3 F :s 0.0011 -0.2175 0.1390 -0.0142 -1.8116 -0.0000 0.9184 4 F :pz -0.0107 -0.4974 0.6872 0.4102 0.4358 0.0000 0.0831 5 F :pz 0.0059 0.2247 -0.1957 -1.5118 -0.1716 0.0000 -0.7842 6 F :dxx -0.0020 -0.0156 0.0140 0.0023 0.0897 -0.3020 -0.3542 7 F :dyy -0.0020 -0.0156 0.0140 0.0023 0.0897 0.3020 -0.3542 8 F :dzz 0.0017 0.0421 -0.0400 -0.0117 0.1480 -0.0000 0.4574 Orbital 8 1 F :s 0.8577 2 F :s 4.1273 3 F :s -1.8063 4 F :pz 0.1467 5 F :pz 0.0603 6 F :dxx -0.4737 7 F :dyy -0.4737 8 F :dzz -0.9516 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7435 -0.6537 0.5457 2 F :px -0.2338 0.9067 -0.3712 3 F :dxz -0.0553 0.0642 0.6490 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7435 -0.6537 0.5457 2 F :py -0.2338 0.9067 -0.3712 3 F :dyz -0.0553 0.0642 0.6490 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6040 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7166 -0.0093 -0.0750 -0.5392 -0.3184 -0.0000 0.6393 2 F :s 0.0283 0.5868 0.1098 -1.8714 -1.5619 -0.0000 3.7080 3 F :s -0.0119 0.3085 7.8646 11.5923 8.1924 0.0000 4.6609 4 F :pz -0.0183 0.3925 0.1359 -0.9309 0.2994 -0.0000 -1.2780 5 F :pz 0.0077 -0.1336 -3.2890 -2.6427 -2.4547 -0.0000 -1.2847 6 F :dxx -0.0016 0.0073 -0.0240 -0.0149 -0.2238 -0.4457 -0.7781 7 F :dyy -0.0016 0.0073 -0.0240 -0.0149 -0.2238 0.4457 -0.7781 8 F :dzz 0.0014 -0.0127 -0.0102 -0.1506 0.2573 0.0000 -0.2685 Orbital 8 1 F :s -1.6121 2 F :s -4.4881 3 F :s 7.4803 4 F :pz 3.0184 5 F :pz -2.6806 6 F :dxx -0.1096 7 F :dyy -0.1096 8 F :dzz -0.8853 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7859 -0.9684 1.4577 2 F :px 0.5126 2.0302 -0.1544 3 F :dxz 0.0273 -0.1289 -1.4407 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7859 -0.9684 1.4577 2 F :py 0.5126 2.0302 -0.1544 3 F :dyz 0.0273 -0.1289 -1.4407 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.8914 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 09:56:26 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.7165 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.6291 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -194.1413353194452043 Iter. 1: Coupled cluster CC2 energy : -194.1412588472907714 Iter. 2: Coupled cluster CC2 energy : -194.1422169682434173 Iter. 3: Coupled cluster CC2 energy : -194.1423064919679291 Iter. 4: Coupled cluster CC2 energy : -194.1423031045984828 Iter. 5: Coupled cluster CC2 energy : -194.1423031800952970 Iter. 6: Coupled cluster CC2 energy : -194.1423031867039128 CC2 energy converged to within 0.10D-07 is -194.142303186704 Final 2-norm of the CC vector function: 5.42534133D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -193.8263702746 Total MP2 energy: -194.1413353194 Total CC2 energy: -194.1423031867 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no.619 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2071805201 32.8490529444 2 1.3944752024 37.9456005030 3 1.6073948391 43.7394385442 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.935122666562279 @@ 1 2 -192.747827984333895 @@ 1 3 -192.534908347592761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2656 % Double Excitation Contribution : 0.7344 % ||T1||/||T2|| : 11.6262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.703899 | | 7 7 | 1 1 | 23 | | -0.703899 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.003792 | | 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | 0.005188 | | 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.003792 | | 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | -0.005188 | | 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | -0.005147 | | 6 2 6 2 | 2 1 1 1 | 22 11 | 242 | -0.004943 | | 7 2 7 2 | 2 1 1 1 | 24 11 | 287 | 0.004394 | | 6 3 6 3 | 2 1 1 1 | 22 13 | 244 | -0.004394 | | 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | 0.005147 | | 7 3 7 3 | 2 1 1 1 | 24 13 | 289 | 0.004943 | | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.007127 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.007125 | | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.013434 | | 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | -0.008045 | | 7 6 7 6 | 2 1 1 1 | 24 21 | 297 | 0.005076 | | 7 6 7 6 | 1 2 1 1 | 23 22 | 275 | -0.005076 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.013433 | | 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | 0.008045 | | 6 2 5 1 | 1 1 1 2 | 11 3 | 358 | 0.004364 | | 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | 0.008347 | | 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.005909 | | 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.004511 | | 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.003757 | | 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.008543 | | 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.005082 | | 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.005238 | | 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | 0.008632 | | 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.005018 | | 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | -0.005165 | | 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | -0.005077 | | 6 6 5 5 | 2 1 1 1 | 12 11 | 377 | -0.003444 | | 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | 0.003536 | | 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | 0.004587 | | 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | -0.006205 | | 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | 0.010263 | | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.003456 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.003435 | | 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | -0.005772 | | 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.006592 | | 5 5 6 6 | 3 3 1 1 | 15 15 | 420 | 0.004179 | | 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.006192 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 548 | -0.004365 | | 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | -0.008347 | | 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | -0.005908 | | 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.004511 | | 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | -0.008632 | | 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.005018 | | 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | 0.005165 | | 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.003757 | | 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | -0.008543 | | 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | -0.005082 | | 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.005238 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | 0.005077 | | 7 7 5 5 | 2 1 1 1 | 12 11 | 567 | 0.003444 | | 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | -0.010263 | | 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | -0.003536 | | 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | -0.004587 | | 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | -0.006205 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.003455 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.003435 | | 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | 0.005772 | | 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.006592 | | 5 5 7 7 | 3 3 1 1 | 16 16 | 626 | -0.004179 | | 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | 0.006192 | | 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | -0.004612 | | 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | -0.004960 | | 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | 0.004612 | | 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | 0.004960 | | 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | -0.005746 | | 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | 0.005746 | | 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.007606 | | 6 5 2 1 | 1 5 1 1 | 13 5 | 829 | 0.003699 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.006055 | | 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | -0.007197 | | 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.007606 | | 7 5 3 1 | 1 5 1 1 | 15 5 | 856 | -0.003699 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.006055 | | 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | 0.007197 | | 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.005207 | | 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | 0.004866 | | 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | -0.004200 | | 2 5 6 1 | 1 3 1 2 | 22 9 | 986 | -0.003592 | | 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | -0.005207 | | 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | -0.004866 | | 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | 0.004200 | | 3 5 7 1 | 1 3 1 2 | 24 9 | 1031 | 0.003592 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.014351 | | 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | 0.010518 | | 2 6 6 2 | 1 1 1 1 | 22 13 | 990 | 0.007802 | | 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | 0.007489 | | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.012157 | | 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | 0.014441 | | 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | 0.014351 | | 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | -0.010518 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.012158 | | 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | -0.014441 | | 3 7 7 3 | 1 1 1 1 | 24 15 | 1037 | -0.007802 | | 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | -0.007489 | | 2 1 6 5 | 1 1 1 1 | 22 17 | 994 | 0.003884 | | 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.007899 | | 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | 0.005342 | | 3 1 7 5 | 1 1 1 1 | 24 17 | 1039 | -0.003884 | | 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | 0.007899 | | 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | -0.005342 | | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.008637 | | 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.012132 | | 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.005698 | | 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.008216 | | 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | 0.008216 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.008637 | | 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | 0.012132 | | 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | -0.005698 | | 5 6 2 1 | 4 1 1 2 | 8 3 | 1102 | -0.003472 | | 8 6 3 1 | 1 1 1 2 | 11 3 | 1129 | 0.003519 | | 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | 0.006475 | | 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | -0.004054 | | 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | 0.003922 | | 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | 0.006857 | | 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | 0.004307 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.004986 | | 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | -0.006249 | | 8 7 2 1 | 1 1 1 2 | 5 3 | 1274 | -0.003519 | | 5 7 3 1 | 4 1 1 2 | 9 3 | 1300 | -0.003472 | | 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | -0.006475 | | 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | -0.003922 | | 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | -0.006857 | | 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | -0.004054 | | 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | -0.004307 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.004984 | | 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | -0.006249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.003428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6226 % Double Excitation Contribution : 1.3774 % ||T1||/||T2|| : 8.4617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.213769 | | 5 5 | 1 1 | 15 | | 0.416616 | | 6 6 | 1 1 | 21 | | 0.606188 | | 7 7 | 1 1 | 23 | | 0.606188 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | 0.005144 | | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | 0.007898 | | 2 1 2 1 | 1 1 1 2 | 11 6 | 61 | -0.006565 | | 3 1 3 1 | 1 1 1 2 | 13 6 | 84 | -0.006564 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.016652 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.014980 | | 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | -0.007842 | | 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.007842 | | 3 2 3 2 | 1 1 1 1 | 13 11 | 89 | 0.004814 | | 5 2 5 2 | 1 1 1 1 | 15 11 | 116 | -0.011039 | | 6 2 6 2 | 2 1 1 1 | 22 11 | 242 | -0.005178 | | 5 3 5 3 | 1 1 1 1 | 15 13 | 118 | -0.011039 | | 7 3 7 3 | 2 1 1 1 | 24 13 | 289 | -0.005178 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.015403 | | 5 5 5 5 | 2 1 1 1 | 16 15 | 135 | -0.005884 | | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.017189 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.017189 | | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.012869 | | 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | -0.007037 | | 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | -0.020503 | | 7 6 7 6 | 2 1 1 1 | 24 21 | 297 | -0.005529 | | 7 6 7 6 | 1 2 1 1 | 23 22 | 275 | -0.005529 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.012868 | | 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | -0.007037 | | 6 2 5 1 | 1 1 1 2 | 11 3 | 358 | 0.006672 | | 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | 0.010112 | | 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.009886 | | 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.010679 | | 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.010194 | | 5 1 6 2 | 1 1 1 1 | 13 5 | 383 | 0.007434 | | 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.011929 | | 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | 0.010194 | | 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.011929 | | 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | -0.005209 | | 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | 0.006036 | | 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | -0.007851 | | 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | 0.007851 | | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.009593 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.006842 | | 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | -0.010106 | | 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.013051 | | 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.005580 | | 8 5 7 6 | 1 1 1 1 | 19 13 | 484 | 0.013051 | | 8 5 7 6 | 1 3 1 1 | 19 15 | 486 | -0.005580 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 548 | 0.006672 | | 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | 0.010112 | | 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | 0.009886 | | 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | 0.010679 | | 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | 0.010194 | | 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | 0.011929 | | 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | 0.010194 | | 5 1 7 3 | 1 1 1 1 | 14 6 | 587 | 0.007434 | | 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | 0.011929 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | -0.005208 | | 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | 0.007851 | | 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | 0.006036 | | 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | 0.007851 | | 5 8 7 6 | 1 1 1 1 | 14 13 | 594 | 0.013051 | | 5 8 7 6 | 3 1 1 1 | 16 13 | 623 | -0.005580 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.009599 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.006842 | | 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | -0.010106 | | 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | 0.013051 | | 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | -0.005580 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.008410 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.007610 | | 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.007290 | | 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | -0.007864 | | 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | -0.007290 | | 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.007864 | | 1 5 5 1 | 1 1 1 2 | 17 7 | 889 | 0.007205 | | 1 5 5 1 | 2 1 1 2 | 18 7 | 906 | 0.013346 | | 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.006310 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.007971 | | 2 5 6 1 | 2 1 1 2 | 23 7 | 1006 | 0.013081 | | 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | 0.006147 | | 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | 0.006310 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.007971 | | 3 5 7 1 | 2 1 1 2 | 25 7 | 1053 | 0.013081 | | 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | 0.006147 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.013989 | | 7 6 3 2 | 1 1 1 1 | 15 13 | 864 | -0.022289 | | 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | 0.010902 | | 2 6 6 2 | 1 1 1 1 | 22 13 | 990 | 0.011843 | | 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | 0.007820 | | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.009932 | | 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | 0.006576 | | 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | -0.013989 | | 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | 0.010902 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.009932 | | 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | 0.006576 | | 3 7 7 3 | 1 1 1 1 | 24 15 | 1037 | 0.011843 | | 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | 0.007820 | | 1 1 5 5 | 1 1 1 1 | 17 17 | 899 | 0.005040 | | 1 1 5 5 | 2 1 1 1 | 18 17 | 916 | 0.006405 | | 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.012245 | | 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | -0.012245 | | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.007203 | | 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.014243 | | 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.005152 | | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.006124 | | 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.012247 | | 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | -0.012246 | | 3 2 7 6 | 2 2 1 1 | 25 23 | 1069 | 0.008278 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | -0.007205 | | 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | -0.014243 | | 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | 0.005152 | | 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | 0.007516 | | 1 5 6 2 | 2 1 1 1 | 15 5 | 1181 | 0.004754 | | 1 5 6 2 | 3 1 1 1 | 16 5 | 1196 | -0.004705 | | 4 5 7 2 | 1 1 1 1 | 19 5 | 1247 | 0.004705 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.004928 | | 1 1 6 6 | 3 1 1 1 | 16 14 | 1205 | -0.005030 | | 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | -0.007034 | | 4 1 7 6 | 1 1 1 1 | 19 14 | 1256 | 0.005030 | | 4 1 7 6 | 1 2 1 1 | 19 15 | 1257 | 0.007034 | | 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | 0.007516 | | 4 5 6 3 | 1 1 1 1 | 14 6 | 1358 | 0.004705 | | 1 5 7 3 | 2 1 1 1 | 16 6 | 1387 | 0.004754 | | 1 5 7 3 | 3 1 1 1 | 17 6 | 1403 | 0.004705 | | 1 4 7 6 | 1 1 1 1 | 15 14 | 1380 | 0.005030 | | 1 4 7 6 | 2 1 1 1 | 16 14 | 1395 | 0.007034 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.004928 | | 1 1 7 7 | 3 1 1 1 | 17 15 | 1412 | 0.005030 | | 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | 0.007034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.004695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9643 % Double Excitation Contribution : 3.0357 % ||T1||/||T2|| : 5.6516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.869861 | | 6 6 | 1 1 | 21 | | 0.276698 | | 7 7 | 1 1 | 23 | | 0.276697 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | -0.036074 | | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.060215 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.060215 | | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.049444 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.049448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.034847 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0954698613 29.8092512862 2 1.1539914903 31.4017058170 3 1.4842580703 40.3887166174 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.046833325408159 @@ 1 2 -192.988311696423466 @@ 1 3 -192.658045116414883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7883 % Double Excitation Contribution (+/-): 0.0878 % / 0.1239 % ||T1||/||T2|| : 21.7091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.689873 | | 7 7 | 1 1 | 23 | | 0.689873 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.002696 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | 0.002860 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.002696 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | 0.002860 | | 5 2 5 2 | 1 1 1 1 | 15 11 | (+) 116 | 0.002036 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.006423 | | 6 2 6 2 | 2 1 1 1 | 22 11 | (-) 242 | 0.002725 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002964 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.003232 | | 7 2 7 2 | 2 1 1 1 | 24 11 | (-) 287 | 0.002255 | | 5 3 5 3 | 1 1 1 1 | 15 13 | (+) 118 | 0.002036 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.003232 | | 6 3 6 3 | 2 1 1 1 | 22 13 | (-) 244 | 0.002255 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.006423 | | 7 3 7 3 | 2 1 1 1 | 24 13 | (-) 289 | 0.002725 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002964 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | 0.004490 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.002579 | | 6 5 6 5 | 1 4 1 1 | 21 18 | (+) 228 | 0.001911 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | 0.004490 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.002579 | | 7 5 7 5 | 1 4 1 1 | 23 18 | (+) 271 | -0.001911 | | 6 6 6 6 | 2 1 1 1 | 22 21 | (-) 252 | 0.002582 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.008642 | | 7 6 7 6 | 2 1 1 1 | 24 21 | (+) 297 | -0.002644 | | 7 6 7 6 | 2 1 1 1 | 24 21 | (-) 297 | 0.002446 | | 7 6 7 6 | 1 2 1 1 | 23 22 | (+) 275 | -0.002644 | | 7 6 7 6 | 1 2 1 1 | 23 22 | (-) 275 | -0.002446 | | 7 6 7 6 | 2 2 1 1 | 24 22 | (+) 298 | 0.001904 | | 7 7 7 7 | 2 1 1 1 | 24 23 | (-) 299 | 0.002582 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 358 | -0.001880 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003623 | | 5 2 6 1 | 3 2 1 1 | 15 2 | (+) 407 | 0.001980 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.002672 | | 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.003232 | | 5 2 6 1 | 3 2 1 2 | 15 4 | (+) 409 | -0.002162 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | -0.004225 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (+) 362 | -0.002586 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.003632 | | 5 1 6 2 | 3 3 1 1 | 15 7 | (-) 412 | -0.002358 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (+) 365 | 0.002586 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.003632 | | 5 4 6 3 | 3 1 1 1 | 15 10 | (-) 415 | 0.002358 | | 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | 0.002052 | | 5 6 6 5 | 3 1 1 1 | 15 11 | (-) 416 | -0.003275 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004424 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (+) 482 | 0.001911 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004424 | | 8 5 7 6 | 1 4 1 1 | 19 16 | (+) 487 | -0.002991 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 548 | -0.001880 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003623 | | 5 3 7 1 | 3 2 1 1 | 16 2 | (+) 612 | 0.001980 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.002672 | | 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.003232 | | 5 3 7 1 | 3 2 1 2 | 16 4 | (+) 614 | -0.002162 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (+) 550 | 0.002586 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.003632 | | 5 4 7 2 | 3 1 1 1 | 16 5 | (-) 615 | 0.002358 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | -0.004225 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (+) 553 | 0.002586 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.003632 | | 5 1 7 3 | 3 3 1 1 | 16 8 | (-) 618 | 0.002358 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (+) 579 | 0.001911 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004424 | | 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | 0.002052 | | 5 7 7 5 | 3 1 1 1 | 16 11 | (-) 621 | -0.003275 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004424 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | -0.002875 | | 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002744 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | -0.002875 | | 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002744 | | 6 5 2 1 | 1 3 1 1 | 13 3 | (+) 827 | -0.002216 | | 6 5 2 1 | 1 3 1 1 | 13 3 | (-) 827 | 0.003517 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.002715 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.003270 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.003478 | | 6 5 2 1 | 1 3 1 2 | 13 9 | (+) 833 | 0.002377 | | 7 5 3 1 | 1 3 1 1 | 15 3 | (+) 854 | -0.002216 | | 7 5 3 1 | 1 3 1 1 | 15 3 | (-) 854 | 0.003517 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.002715 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.003270 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.003478 | | 7 5 3 1 | 1 3 1 2 | 15 9 | (+) 860 | 0.002377 | | 2 5 6 1 | 1 3 1 1 | 22 3 | (-) 980 | -0.002209 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003209 | | 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.001989 | | 2 5 6 1 | 2 2 1 2 | 23 8 | (-) 1007 | 0.001860 | | 3 5 7 1 | 1 3 1 1 | 24 3 | (-) 1025 | -0.002209 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003209 | | 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.001989 | | 3 5 7 1 | 2 2 1 2 | 25 8 | (-) 1054 | 0.001860 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.009109 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | 0.004759 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.006155 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.008062 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.005218 | | 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.006712 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | 0.004759 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.005218 | | 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.006712 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.006155 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.008062 | | 2 1 6 5 | 1 2 1 1 | 22 18 | (+) 995 | -0.003967 | | 2 1 6 5 | 1 2 1 1 | 22 18 | (-) 995 | 0.003381 | | 2 1 6 5 | 2 2 1 1 | 23 18 | (-) 1017 | -0.002652 | | 3 1 7 5 | 1 2 1 1 | 24 18 | (+) 1040 | -0.003967 | | 3 1 7 5 | 1 2 1 1 | 24 18 | (-) 1040 | 0.003381 | | 3 1 7 5 | 2 2 1 1 | 25 18 | (-) 1064 | -0.002652 | | 2 2 6 6 | 2 1 1 1 | 23 22 | (-) 1021 | -0.003775 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.002378 | | 3 2 7 6 | 2 1 1 1 | 25 22 | (+) 1068 | -0.004197 | | 3 2 7 6 | 2 1 1 1 | 25 22 | (-) 1068 | -0.003436 | | 3 2 7 6 | 1 2 1 1 | 24 23 | (+) 1045 | -0.004197 | | 3 2 7 6 | 1 2 1 1 | 24 23 | (-) 1045 | 0.003436 | | 3 2 7 6 | 2 2 1 1 | 25 23 | (+) 1069 | 0.003807 | | 3 3 7 7 | 2 1 1 1 | 25 24 | (-) 1070 | -0.003775 | | 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002978 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.001862 | | 1 6 6 1 | 3 1 1 2 | 16 3 | (-) 1194 | -0.003046 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.001862 | | 4 6 7 1 | 1 1 1 2 | 19 3 | (-) 1245 | 0.003046 | | 4 1 7 6 | 1 3 1 1 | 19 16 | (+) 1258 | -0.002506 | | 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002978 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.001862 | | 4 7 6 1 | 1 1 1 2 | 14 3 | (-) 1355 | 0.003046 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.001862 | | 1 7 7 1 | 3 1 1 2 | 17 3 | (-) 1400 | 0.003046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199788 Printed all double excitations greater than 0.001841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7363 % Double Excitation Contribution (+/-): 0.0847 % / 0.1791 % ||T1||/||T2|| : 19.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.704090 | | 7 7 | 1 1 | 23 | | 0.704090 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.010397 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | 0.011030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199736 Printed all double excitations greater than 0.010271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2334 % Double Excitation Contribution (+/-): 0.2282 % / 0.5384 % ||T1||/||T2|| : 11.3778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.353415 | | 5 5 | 1 1 | 15 | | 0.905857 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.020132 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.028130 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.020132 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.028130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017511 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5493936600 14.9497619652 2 1.6535378788 44.9950545259 3 2.1643321224 58.8944729408 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -193.592909526687663 @@ 2 2 -192.488765307896927 @@ 2 3 -191.977971064296980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0880 % Double Excitation Contribution : 1.9120 % ||T1||/||T2|| : 7.1625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.989487 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.028809 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.064913 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056954 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.043647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198079 Printed all double excitations greater than 0.027655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0380 % Double Excitation Contribution : 1.9620 % ||T1||/||T2|| : 7.0688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.983728 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.045055 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.045428 | | 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.043874 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.035550 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033505 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 58.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2471 % Double Excitation Contribution : 5.7529 % ||T1||/||T2|| : 4.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.963387 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 2 | 3 7 | 117 | -0.082497 | | 1 1 2 1 | 1 2 1 2 | 5 7 | 119 | -0.071770 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.113920 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.089507 | | 1 1 6 5 | 2 2 1 1 | 15 18 | 1003 | -0.049908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194162 Printed all double excitations greater than 0.047970 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5176770963 14.0867103646 2 1.6154054879 43.9574193873 3 2.1425304874 58.3012202743 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -193.624626090386187 @@ 2 2 -192.526897698759910 @@ 2 3 -191.999772699299626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3827 % Double Excitation Contribution (+/-): 0.1991 % / 0.4182 % ||T1||/||T2|| : 12.6888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.994745 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.030297 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025701 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 43.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4172 % Double Excitation Contribution (+/-): 0.1519 % / 0.4309 % ||T1||/||T2|| : 13.0608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.984166 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.015757 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.023356 | | 5 1 6 1 | 2 4 1 1 | 14 4 | (+) 71 | -0.016937 | | 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.021552 | | 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.017128 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016383 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 58.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3479 % Double Excitation Contribution (+/-): 0.4406 % / 1.2115 % ||T1||/||T2|| : 7.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.939647 | | 6 5 | 1 1 | 11 | | -0.298182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 2 | 3 7 | (-) 117 | 0.038545 | | 1 1 2 1 | 1 2 1 2 | 5 7 | (+) 119 | -0.030611 | | 1 1 2 1 | 1 2 1 2 | 5 7 | (-) 119 | 0.034583 | | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.048202 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.032041 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.036737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025706 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5493936894 14.9497627651 2 1.6535378111 44.9950526829 3 2.1643328368 58.8944923812 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -193.592909497292794 @@ 3 2 -192.488765375626627 @@ 3 3 -191.977970349874312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0880 % Double Excitation Contribution : 1.9120 % ||T1||/||T2|| : 7.1625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.989487 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.043648 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056955 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.064913 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.028809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198079 Printed all double excitations greater than 0.027655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0380 % Double Excitation Contribution : 1.9620 % ||T1||/||T2|| : 7.0688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.983728 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.043875 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.045428 | | 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.045055 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.035550 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033666 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.033506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 58.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2496 % Double Excitation Contribution : 5.7504 % ||T1||/||T2|| : 4.0485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.963400 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 8 8 | 141 | -0.071769 | | 1 1 3 1 | 5 3 1 2 | 10 8 | 143 | -0.082496 | | 7 1 1 5 | 2 4 2 1 | 4 20 | 1030 | -0.049906 | | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.089532 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.113796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194164 Printed all double excitations greater than 0.047960 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5176770548 14.0867092335 2 1.6154053766 43.9574163586 3 2.1425312015 58.3012397067 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -193.624626131953733 @@ 3 2 -192.526897810063645 @@ 3 3 -191.999771985171833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3827 % Double Excitation Contribution (+/-): 0.1991 % / 0.4182 % ||T1||/||T2|| : 12.6888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.994745 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028036 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.030297 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 43.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4172 % Double Excitation Contribution (+/-): 0.1519 % / 0.4309 % ||T1||/||T2|| : 13.0607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.984166 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.016938 | | 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.021552 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.015758 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.023356 | | 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.017128 | | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016469 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 58.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3481 % Double Excitation Contribution (+/-): 0.4405 % / 1.2114 % ||T1||/||T2|| : 7.7160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.939610 | | 7 5 | 1 1 | 11 | | 0.298287 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 8 8 | (+) 141 | 0.030611 | | 1 1 3 1 | 3 3 1 2 | 8 8 | (-) 141 | -0.034582 | | 1 1 3 1 | 5 3 1 2 | 10 8 | (-) 143 | -0.038544 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.036668 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.048278 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.032032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025705 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.271 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1932247425 32.4692969171 2 1.2071805492 32.8490537350 3 1.9434098947 52.8828733225 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.949078444201689 @@ 4 2 -192.935122637506652 @@ 4 3 -192.198893291991254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.4693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1953 % Double Excitation Contribution : 0.8047 % ||T1||/||T2|| : 11.1029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.703175 | | 7 6 | 1 1 | 8 | | -0.703175 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004678 | | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.008290 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.005927 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004495 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008621 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.003752 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008621 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005053 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005053 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005208 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005208 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004678 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.008290 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.003752 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008621 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.008621 | | 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | -0.004566 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010234 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010234 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.005927 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004495 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005053 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005053 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005208 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005208 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010234 | | 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | 0.004566 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010234 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006570 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.004498 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006570 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006189 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.004498 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006570 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006570 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.006189 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006189 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.006189 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004599 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.004940 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.004940 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004599 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005728 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.011945 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.004348 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.011945 | | 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | 0.005850 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004599 | | 2 5 3 5 | 1 5 1 1 | 5 19 | 564 | 0.004266 | | 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | 0.006523 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.007073 | | 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | 0.005078 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.003760 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005728 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.005158 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.004940 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005728 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004599 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.003760 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.005158 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004940 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005728 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.011945 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.004348 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.011945 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.007073 | | 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | -0.005078 | | 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | -0.006523 | | 6 7 7 7 | 2 1 1 1 | 11 23 | 614 | -0.004266 | | 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | -0.005850 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006424 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.003905 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.003905 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006833 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006833 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006424 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004288 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.003905 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006833 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.003905 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006833 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004288 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006212 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.006212 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006212 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.006212 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006013 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.010420 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.003689 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010597 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.007132 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007522 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.012717 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.011894 | | 6 5 3 1 | 2 4 1 2 | 6 10 | 1091 | 0.003658 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.012717 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.011894 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007522 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.012717 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.003689 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010597 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006013 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.007132 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.010420 | | 2 5 7 1 | 2 5 1 1 | 11 5 | 1041 | -0.003658 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.012717 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005044 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009218 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.006536 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010289 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.010663 | | 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.005150 | | 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.005122 | | 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.003858 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007557 | | 6 1 3 5 | 2 4 1 1 | 6 20 | 1201 | 0.003853 | | 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.005122 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.004675 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005324 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005044 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.006536 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009098 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | 0.004190 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.004675 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007557 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.006536 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010289 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010663 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.006536 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009218 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009098 | | 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.003858 | | 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.005150 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005324 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | -0.004190 | | 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.005122 | | 2 3 7 7 | 1 1 1 1 | 10 24 | 1249 | -0.003853 | | 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.005122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.003588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1375 % Double Excitation Contribution : 0.8625 % ||T1||/||T2|| : 10.7211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.703444 | | 7 6 | 1 1 | 8 | | 0.703444 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004361 | | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.008342 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005910 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004509 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008538 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.003755 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008627 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005079 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005014 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.005235 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005161 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | 0.004361 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.008342 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.003755 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008627 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008538 | | 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | -0.010147 | | 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | 0.004584 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010257 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.006201 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.005910 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004509 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005014 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005079 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005161 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005235 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.006201 | | 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | 0.004584 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010257 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006587 | | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.006905 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | -0.005768 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.006188 | | 5 5 7 6 | 6 1 1 1 | 19 13 | 247 | 0.005167 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005768 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006587 | | 5 5 7 6 | 1 3 1 1 | 14 15 | 280 | -0.004316 | | 5 5 7 6 | 2 4 1 1 | 15 16 | 300 | 0.008354 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006188 | | 5 5 7 6 | 3 5 1 1 | 16 17 | 320 | 0.005194 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.016378 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.004633 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.010474 | | 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.006036 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.004609 | | 2 5 3 5 | 1 5 1 1 | 5 19 | 564 | -0.004212 | | 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.007076 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.007120 | | 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.005119 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.003788 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.005184 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.004957 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005742 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004609 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.003788 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.005184 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004957 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005742 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.010474 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.004633 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.016378 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.007120 | | 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | -0.005119 | | 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | -0.007076 | | 6 7 7 7 | 2 1 1 1 | 11 23 | 614 | -0.004212 | | 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | -0.006036 | | 7 6 1 1 | 1 1 2 2 | 3 3 | 666 | -0.005915 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006471 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.003919 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006853 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.004051 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006471 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.004305 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.004051 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.003919 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006853 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004305 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.009970 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.006244 | | 1 1 7 6 | 5 1 1 1 | 19 14 | 891 | 0.005335 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006244 | | 1 1 7 6 | 2 4 1 1 | 16 17 | 945 | 0.005320 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.006051 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.010511 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.009881 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.007193 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007601 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.012797 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012036 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.015888 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.012036 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.007601 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.015888 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009881 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006051 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.007193 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.010511 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.012797 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005204 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009006 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.010670 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.010919 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.010937 | | 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | 0.005116 | | 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.003883 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.007893 | | 6 1 3 5 | 2 4 1 1 | 6 20 | 1201 | -0.003911 | | 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | 0.006274 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.004862 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | 0.005340 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005204 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.006579 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009414 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004198 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.004862 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007893 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010670 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010919 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010937 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.006579 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009006 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009414 | | 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.003883 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005340 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | -0.004198 | | 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.006274 | | 2 3 7 7 | 1 1 1 1 | 10 24 | 1249 | -0.003911 | | 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.005116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.003715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0059 % Double Excitation Contribution : 99.9941 % ||T1||/||T2|| : 0.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.005253 | | 7 6 | 1 1 | 8 | | 0.005253 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.999970 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 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 1.1539914903 31.4017058170 2 1.1937236810 32.4828737248 3 1.9434088809 52.8828457353 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.988311696423466 @@ 4 2 -192.948579505681920 @@ 4 3 -192.198894305801417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.4017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7363 % Double Excitation Contribution (+/-): 0.0847 % / 0.1791 % ||T1||/||T2|| : 19.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.704090 | | 7 6 | 1 1 | 8 | | 0.704090 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 49 | 0.002346 | | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004110 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004201 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.002655 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002248 | | 5 2 7 1 | 2 2 1 1 | 15 2 | (+) 34 | 0.002110 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.003358 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (+) 72 | -0.002136 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003117 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004242 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004493 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003106 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004218 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002496 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002514 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002595 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002603 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 193 | -0.002346 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004110 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004493 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003106 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004218 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003117 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004242 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003060 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003745 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003064 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002404 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005046 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004201 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.002655 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002248 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.003358 | | 3 5 1 6 | 2 4 1 1 | 2 16 | (+) 287 | 0.002110 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (+) 289 | -0.002136 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002514 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002496 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.002603 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002595 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002404 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005046 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.003060 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.003745 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003064 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.002218 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002952 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003261 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.002218 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003261 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003085 | | 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | -0.003030 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003085 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005341 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004647 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005341 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004647 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.006643 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.002078 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005301 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.003754 | | 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | 0.002642 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002289 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.006524 | | 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | 0.002686 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 564 | 0.002116 | | 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | 0.003163 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.003495 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | 0.002568 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003331 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002359 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.002557 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002453 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (+) 547 | 0.002229 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002850 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002289 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003331 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002359 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.002557 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002453 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (+) 595 | -0.002229 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002850 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.003754 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.006524 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.002078 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.006643 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005301 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.003495 | | 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | 0.002568 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | -0.002686 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | 0.003163 | | 6 7 7 7 | 2 1 1 1 | 11 23 | (-) 614 | 0.002116 | | 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | 0.002642 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003194 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003356 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003194 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002139 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003356 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002139 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003075 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002796 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003075 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.002967 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005126 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005177 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.003637 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.003508 | | 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002641 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | -0.002305 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003708 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004740 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006263 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006290 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006263 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002305 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003708 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006290 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005177 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.002967 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.003637 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.003508 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005126 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004740 | | 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002641 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002406 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004351 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003166 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004084 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.004941 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005395 | | 7 1 2 5 | 2 4 1 1 | 4 20 | (-) 1199 | 0.002510 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004571 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003521 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002942 | | 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002542 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.002198 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002628 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002406 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004140 | | 2 1 7 5 | 1 3 1 1 | 10 19 | (-) 1194 | 0.002076 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.002198 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004571 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003521 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003166 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.004941 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005395 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004351 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004140 | | 8 3 1 7 | 1 2 1 1 | 1 25 | (-) 1251 | 0.002510 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002628 | | 6 3 3 7 | 1 1 1 1 | 5 24 | (-) 1244 | 0.002076 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004084 | | 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002542 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199736 Printed all double excitations greater than 0.002054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7035 % Double Excitation Contribution (+/-): 0.0898 % / 0.2066 % ||T1||/||T2|| : 18.3387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.705034 | | 7 6 | 1 1 | 8 | | 0.705034 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.004174 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004394 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.002752 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002268 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.003548 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | -0.003149 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004277 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004583 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.003149 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004277 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002502 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002502 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002579 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002579 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004174 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004583 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003149 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004277 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003149 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004277 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | 0.005076 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003133 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003798 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003101 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002260 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003101 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004394 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002752 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002268 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.003548 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002502 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002502 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002579 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002579 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | -0.002260 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003101 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.003133 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003798 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003101 | | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.003396 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | 0.004509 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.002882 | | 5 5 7 6 | 6 1 1 1 | 19 13 | (-) 247 | -0.002597 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.002882 | | 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | 0.002706 | | 5 5 7 6 | 2 4 1 1 | 15 16 | (-) 300 | 0.004182 | | 5 5 7 6 | 3 5 1 1 | 16 17 | (-) 320 | 0.002597 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 384 | 0.002306 | | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 406 | -0.002477 | | 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 408 | 0.002477 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005135 | | 2 1 3 1 | 1 4 1 2 | 5 9 | (+) 454 | 0.002369 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005031 | | 6 1 7 1 | 1 2 1 1 | 10 2 | (-) 382 | -0.002306 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005135 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.005031 | | 6 3 7 3 | 2 1 1 1 | 11 13 | (+) 504 | -0.002369 | | 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | 0.002872 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.008930 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.002297 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005420 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.003046 | | 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | 0.002748 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002306 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.006802 | | 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | 0.002945 | | 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | 0.003455 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.003545 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | 0.002592 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003371 | | 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | -0.002872 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002391 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.002585 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002477 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (+) 547 | 0.002260 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002872 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.002306 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003371 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002391 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.002585 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002477 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (+) 595 | 0.002260 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002872 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.003046 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.006802 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.002297 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.008930 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.005420 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.003545 | | 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | -0.002592 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | 0.002945 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.003455 | | 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | -0.002748 | | 7 6 1 1 | 1 1 2 2 | 3 3 | (-) 666 | 0.002959 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003238 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | -0.003238 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.004944 | | 1 1 7 6 | 5 1 1 1 | 19 14 | (-) 891 | -0.002659 | | 1 1 7 6 | 2 4 1 1 | 16 17 | (-) 945 | 0.002659 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003016 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005228 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.004885 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.003706 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.003578 | | 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002698 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002354 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003774 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004830 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.006401 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007933 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006401 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002354 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003774 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007933 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004885 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.003016 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.003706 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.003578 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005228 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004830 | | 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | -0.002698 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002537 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004362 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005280 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004804 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005352 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005641 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004831 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003806 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.003014 | | 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.003143 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.002354 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002669 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002537 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004398 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002354 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004831 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003806 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005280 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005352 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005641 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.004362 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004398 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | 0.002669 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004804 | | 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | 0.003143 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | -0.003014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199703 Printed all double excitations greater than 0.002178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0237 % Double Excitation Contribution (+/-): 0.0000 % / 99.9763 % ||T1||/||T2|| : 0.0154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.003546 | | 3 2 | 1 1 | 3 | | 0.003546 | | 6 7 | 1 1 | 10 | | -0.010238 | | 7 6 | 1 1 | 8 | | 0.010238 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.999881 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003081 Printed all double excitations greater than 0.199976 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6131617165 16.6849790509 2 0.6788133163 18.4714499580 3 1.5576479362 42.3857564545 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -193.529141470189529 @@ 5 2 -193.463489870356767 @@ 5 3 -192.584655250549957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9724 % Double Excitation Contribution : 1.0276 % ||T1||/||T2|| : 9.8141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.703294 | | 3 7 | 1 1 | 24 | | 0.703294 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.020758 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.032819 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.020758 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.032819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8759 % Double Excitation Contribution : 1.1241 % ||T1||/||T2|| : 9.3789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.701780 | | 3 7 | 1 1 | 24 | | 0.701780 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.025356 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033590 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.025356 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.033590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1825 % Double Excitation Contribution : 2.8175 % ||T1||/||T2|| : 5.8731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.317487 | | 5 1 | 1 2 | 7 | | 0.931109 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.058768 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.063356 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.063356 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.039120 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.034306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033571 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5442104659 14.8087200780 2 0.5845527605 15.9064897578 3 1.4866317445 40.4533075770 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -193.598092720827708 @@ 5 2 -193.557750426173442 @@ 5 3 -192.655671442251929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7149 % Double Excitation Contribution (+/-): 0.0902 % / 0.1949 % ||T1||/||T2|| : 18.7028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.703980 | | 3 7 | 1 1 | 24 | | 0.703980 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012038 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199715 Printed all double excitations greater than 0.010678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6841 % Double Excitation Contribution (+/-): 0.0893 % / 0.2266 % ||T1||/||T2|| : 17.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.705595 | | 3 7 | 1 1 | 24 | | -0.705595 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.012291 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012311 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.012291 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.012311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2353 % Double Excitation Contribution (+/-): 0.2646 % / 0.5001 % ||T1||/||T2|| : 11.3920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.409808 | | 5 1 | 1 2 | 7 | | 0.895191 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.025184 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.029088 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.025184 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.029088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017489 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7013015803 19.0833867482 2 1.0573329869 28.7714941453 3 1.6232165104 44.1699681212 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -193.441001606419036 @@ 6 2 -193.084970199769145 @@ 6 3 -192.519086676275947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution : 1.5782 % ||T1||/||T2|| : 7.8970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.989602 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.027593 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.025332 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.030537 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.057589 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.047864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7872 % Double Excitation Contribution : 1.2128 % ||T1||/||T2|| : 9.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.990516 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.031064 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.024232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5701 % Double Excitation Contribution : 2.4299 % ||T1||/||T2|| : 6.3367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | 0.982376 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 1 2 1 1 | 1 14 | 326 | 0.045960 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.040016 | | 1 5 5 6 | 5 5 1 1 | 21 17 | 421 | 0.033247 | | 5 8 1 7 | 3 1 2 1 | 9 19 | 459 | 0.033464 | | 6 5 1 5 | 2 2 1 1 | 2 16 | 762 | -0.037913 | | 5 5 2 5 | 1 1 1 1 | 5 15 | 746 | 0.033397 | | 4 5 7 5 | 1 1 1 1 | 19 15 | 760 | -0.039924 | | 3 5 6 7 | 2 4 1 1 | 9 17 | 1325 | 0.039321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031177 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6864564847 18.6794311474 2 1.0099008195 27.4807992126 3 1.6076087388 43.7452590512 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -193.455846702048717 @@ 6 2 -193.132402367232913 @@ 6 3 -192.534694447888256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5246 % Double Excitation Contribution (+/-): 0.1343 % / 0.3410 % ||T1||/||T2|| : 14.4694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.996307 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.015292 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.025218 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.020592 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.023939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6126 % Double Excitation Contribution (+/-): 0.1263 % / 0.2611 % ||T1||/||T2|| : 16.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.990997 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.014296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3383 % Double Excitation Contribution (+/-): 0.1235 % / 0.5383 % ||T1||/||T2|| : 12.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | 0.983643 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.019807 | | 1 5 5 6 | 5 5 1 1 | 21 17 | (-) 421 | 0.016431 | | 5 8 1 7 | 3 1 2 1 | 9 19 | (-) 459 | 0.016491 | | 6 5 1 5 | 2 2 1 1 | 2 16 | (-) 762 | 0.018853 | | 5 5 2 5 | 1 1 1 1 | 5 15 | (-) 746 | -0.016283 | | 4 5 7 5 | 1 1 1 1 | 19 15 | (-) 760 | 0.020349 | | 3 5 6 7 | 2 4 1 1 | 9 17 | (-) 1325 | -0.018982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016269 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.470 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7013014450 19.0833830676 2 1.0573331455 28.7714984591 3 1.6232167097 44.1699735440 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -193.441001741676615 @@ 7 2 -193.084970041242372 @@ 7 3 -192.519086476991532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4218 % Double Excitation Contribution : 1.5782 % ||T1||/||T2|| : 7.8970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.989602 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.025332 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.027592 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.030537 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.047864 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.057589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7872 % Double Excitation Contribution : 1.2128 % ||T1||/||T2|| : 9.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.990516 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.024230 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.031064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5699 % Double Excitation Contribution : 2.4301 % ||T1||/||T2|| : 6.3364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | -0.982374 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 1 1 1 | 1 14 | 326 | -0.045961 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.040013 | | 5 5 1 7 | 3 6 2 1 | 9 19 | 459 | -0.033247 | | 1 5 5 7 | 5 4 1 1 | 21 17 | 421 | -0.033463 | | 7 5 1 5 | 2 2 1 1 | 2 16 | 971 | 0.039923 | | 8 5 2 5 | 1 1 1 1 | 5 15 | 955 | -0.033397 | | 1 5 7 5 | 5 1 1 1 | 19 15 | 969 | 0.037911 | | 7 5 2 6 | 1 2 1 1 | 3 14 | 1286 | -0.039347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031178 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6864564818 18.6794310708 2 1.0099010695 27.4808060158 3 1.6076094067 43.7452772252 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -193.455846704864200 @@ 7 2 -193.132402117219868 @@ 7 3 -192.534693780006478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5246 % Double Excitation Contribution (+/-): 0.1343 % / 0.3410 % ||T1||/||T2|| : 14.4694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.996307 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.020592 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.015292 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.023939 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.025218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6126 % Double Excitation Contribution (+/-): 0.1263 % / 0.2611 % ||T1||/||T2|| : 16.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.990997 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.014296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3383 % Double Excitation Contribution (+/-): 0.1234 % / 0.5383 % ||T1||/||T2|| : 12.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | 0.983643 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.019810 | | 5 5 1 7 | 3 6 2 1 | 9 19 | (-) 459 | 0.016431 | | 1 5 5 7 | 5 4 1 1 | 21 17 | (-) 421 | 0.016491 | | 7 5 1 5 | 2 2 1 1 | 2 16 | (-) 971 | 0.020346 | | 8 5 2 5 | 1 1 1 1 | 5 15 | (-) 955 | -0.016282 | | 1 5 7 5 | 5 1 1 1 | 19 15 | (-) 969 | 0.018851 | | 7 5 2 6 | 1 2 1 1 | 3 14 | (-) 1286 | -0.018987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016269 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.547 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6131619212 16.6849846200 2 0.6165922293 16.7783280537 3 2.1441486282 58.3452521246 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -193.529141265529773 @@ 8 2 -193.525710957355557 @@ 8 3 -191.998154558526693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9725 % Double Excitation Contribution : 1.0275 % ||T1||/||T2|| : 9.8143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.703296 | | 3 6 | 1 1 | 8 | | 0.703292 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.028091 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.025482 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.025482 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.028091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9983 % Double Excitation Contribution : 1.0017 % ||T1||/||T2|| : 9.9411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.703332 | | 3 6 | 1 1 | 8 | | 0.703361 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.028118 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.023601 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.023601 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 58.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0002 % Double Excitation Contribution : 99.9998 % ||T1||/||T2|| : 0.0015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.001080 | | 3 6 | 1 1 | 8 | | 0.001080 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.707032 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.707180 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000400 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.547 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5845527605 15.9064897578 2 0.6184475690 16.8288144145 3 2.1441481497 58.3452391058 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -193.557750426173442 @@ 8 2 -193.523855617675849 @@ 8 3 -191.998155036957940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6841 % Double Excitation Contribution (+/-): 0.0893 % / 0.2266 % ||T1||/||T2|| : 17.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.705595 | | 3 6 | 1 1 | 8 | | 0.705595 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012947 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.011655 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.011655 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6613 % Double Excitation Contribution (+/-): 0.0942 % / 0.2445 % ||T1||/||T2|| : 17.1530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.705701 | | 3 6 | 1 1 | 8 | | -0.705701 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013162 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.012805 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.012805 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.013162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199661 Printed all double excitations greater than 0.011640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 58.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0002 % Double Excitation Contribution (+/-): 99.9998 % / 0.0000 % ||T1||/||T2|| : 0.0015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.001020 | | 3 6 | 1 1 | 8 | | 0.001020 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.999999 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000291 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -194.1423031867039128 Iter. 1: Coupled cluster CCSD energy : -194.1445244364873872 Iter. 2: Coupled cluster CCSD energy : -194.1477655125327999 Iter. 3: Coupled cluster CCSD energy : -194.1476813478060137 Iter. 4: Coupled cluster CCSD energy : -194.1476726865849400 Iter. 5: Coupled cluster CCSD energy : -194.1476670183698445 Iter. 6: Coupled cluster CCSD energy : -194.1476653978787397 Iter. 7: Coupled cluster CCSD energy : -194.1476653954629228 CCSD energy converged to within 0.10D-07 is -194.147665395463 Final 2-norm of the CC vector function: 4.20337659D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -193.8263702746 Total RSTAR energy: -194.1423031867 Total CCSD energy: -194.1476653955 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2021768472 32.7128960776 2 1.2890557909 35.0769923943 3 1.3818798399 37.6028632551 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.945488548259902 @@ 1 2 -192.858609604560741 @@ 1 3 -192.765785555577907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.7129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0670 % Double Excitation Contribution : 1.9330 % ||T1||/||T2|| : 7.1227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.699509 | | 7 7 | 1 1 | 23 | | -0.699510 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.069805 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.069805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7696 % Double Excitation Contribution : 98.2304 % ||T1||/||T2|| : 0.1342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.052039 | | 6 6 | 1 1 | 21 | | -0.083784 | | 7 7 | 1 1 | 23 | | -0.083784 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.403566 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.403566 | | 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.780543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.026605 Printed all double excitations greater than 0.198222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2050 % Double Excitation Contribution : 20.7950 % ||T1||/||T2|| : 1.9516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.189938 | | 5 5 | 1 1 | 15 | | 0.441473 | | 6 6 | 1 1 | 21 | | 0.519217 | | 7 7 | 1 1 | 23 | | 0.519213 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.265441 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.265466 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.114635 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.114644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.177994 Printed all double excitations greater than 0.091203 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0921534607 29.7190074366 2 1.1507487990 31.3134676982 3 1.3129735311 35.7278272130 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.055511934715753 @@ 1 2 -192.996916596482265 @@ 1 3 -192.834691864337202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7305 % Double Excitation Contribution (+/-): 0.1286 % / 0.1410 % ||T1||/||T2|| : 19.2355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.689669 | | 7 7 | 1 1 | 23 | | 0.689669 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.018856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199730 Printed all double excitations greater than 0.010383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5538 % Double Excitation Contribution (+/-): 0.0886 % / 0.3576 % ||T1||/||T2|| : 14.9370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.703338 | | 7 7 | 1 1 | 23 | | 0.703338 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.033784 | | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.016410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199553 Printed all double excitations greater than 0.013360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2554 % Double Excitation Contribution (+/-): 0.0044 % / 99.7402 % ||T1||/||T2|| : 0.0506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.014460 | | 3 3 | 1 1 | 13 | | 0.014460 | | 6 6 | 1 1 | 21 | | -0.032620 | | 7 7 | 1 1 | 23 | | 0.032620 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.990731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.010108 Printed all double excitations greater than 0.199744 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5505825928 14.9821144728 2 1.4450161031 39.3208883720 3 1.5362444278 41.8033373643 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -193.597082802631604 @@ 2 2 -192.702649292325788 @@ 2 3 -192.611420967697597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7517 % Double Excitation Contribution : 2.2483 % ||T1||/||T2|| : 6.5937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.987723 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.031155 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.071215 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.054927 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.049783 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.035268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.029989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0396 % Double Excitation Contribution : 99.9604 % ||T1||/||T2|| : 0.0199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.011626 | | 2 1 | 1 2 | 3 | | 0.009384 | | 5 6 | 1 1 | 13 | | 0.012215 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.686465 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.689905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.003979 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.8033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4888 % Double Excitation Contribution : 99.5112 % ||T1||/||T2|| : 0.0701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.033583 | | 2 1 | 1 2 | 3 | | 0.044224 | | 5 6 | 1 1 | 13 | | 0.039002 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.717091 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | 0.444720 | | 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | 0.449126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.013983 Printed all double excitations greater than 0.199511 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5189011091 14.1200174455 2 1.4181190396 38.5889820408 3 1.4380875544 39.1323529709 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -193.628764286406124 @@ 2 2 -192.729546355907871 @@ 2 3 -192.709577841043995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3557 % Double Excitation Contribution (+/-): 0.1691 % / 0.4751 % ||T1||/||T2|| : 12.4181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.994527 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.032116 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.022706 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1095 % Double Excitation Contribution (+/-): 32.3321 % / 67.5584 % ||T1||/||T2|| : 0.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.026367 | | 2 1 | 1 2 | 3 | | 0.017875 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.606892 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.560686 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.502513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.006618 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0205 % Double Excitation Contribution (+/-): 28.1770 % / 71.8024 % ||T1||/||T2|| : 0.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.006848 | | 1 2 | 2 1 | 6 | | 0.003358 | | 2 1 | 1 2 | 3 | | -0.003737 | | 5 6 | 1 1 | 13 | | -0.009772 | | 5 6 | 2 1 | 14 | | -0.005803 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.521357 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.527786 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.633194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.002866 Printed all double excitations greater than 0.199979 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5505825963 14.9821145680 2 1.4450161207 39.3208888492 3 1.5362442125 41.8033315073 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -193.597082799135165 @@ 3 2 -192.702649274792265 @@ 3 3 -192.611421182938301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7517 % Double Excitation Contribution : 2.2483 % ||T1||/||T2|| : 6.5937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.987723 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.049783 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.054927 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.071215 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.031155 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.035268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.029989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0396 % Double Excitation Contribution : 99.9604 % ||T1||/||T2|| : 0.0199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.011627 | | 3 1 | 1 2 | 3 | | 0.009384 | | 5 7 | 1 1 | 14 | | 0.012215 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.686430 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.689939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.003979 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.8033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4887 % Double Excitation Contribution : 99.5113 % ||T1||/||T2|| : 0.0701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.033581 | | 3 1 | 1 2 | 3 | | 0.044222 | | 5 7 | 1 1 | 14 | | 0.039003 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.444905 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.716911 | | 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.449303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.013982 Printed all double excitations greater than 0.199511 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5189012277 14.1200206728 2 1.4181189729 38.5889802270 3 1.4380874297 39.1323495768 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -193.628764167806963 @@ 3 2 -192.729546422564738 @@ 3 3 -192.709577965772667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3557 % Double Excitation Contribution (+/-): 0.1691 % / 0.4751 % ||T1||/||T2|| : 12.4182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.994527 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028137 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.032116 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.022707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1095 % Double Excitation Contribution (+/-): 32.3314 % / 67.5591 % ||T1||/||T2|| : 0.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.026366 | | 3 1 | 1 2 | 3 | | -0.017876 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.606902 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.560681 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.502509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.006617 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0205 % Double Excitation Contribution (+/-): 28.1784 % / 71.8011 % ||T1||/||T2|| : 0.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.006842 | | 1 3 | 2 1 | 7 | | -0.003351 | | 3 1 | 1 2 | 3 | | 0.003744 | | 5 7 | 1 1 | 14 | | 0.009769 | | 5 7 | 2 1 | 15 | | 0.005787 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.527789 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.521364 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.633174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.002863 Printed all double excitations greater than 0.199979 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1896175586 32.3711404502 2 1.2021761865 32.7128780992 3 1.3772227014 37.4761360702 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.958047836853723 @@ 4 2 -192.945489208951500 @@ 4 3 -192.770442694071363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1156 % Double Excitation Contribution : 1.8844 % ||T1||/||T2|| : 7.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.699206 | | 7 6 | 1 1 | 8 | | -0.699206 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.047756 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.047756 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.047756 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.047756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198107 Printed all double excitations greater than 0.027455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9489 % Double Excitation Contribution : 3.0511 % ||T1||/||T2|| : 5.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.695511 | | 7 6 | 1 1 | 8 | | 0.695511 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.078724 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.060093 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.078724 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.060093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1308 % Double Excitation Contribution : 99.8692 % ||T1||/||T2|| : 0.0362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.025142 | | 7 6 | 1 1 | 8 | | -0.025142 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.864759 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.346877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.007234 Printed all double excitations greater than 0.199869 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1507487411 31.3134661228 2 1.1885777752 32.3428465049 3 1.3129735418 35.7278275043 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.996916654378481 @@ 4 2 -192.959087620244929 @@ 4 3 -192.834691853632791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5538 % Double Excitation Contribution (+/-): 0.0886 % / 0.3576 % ||T1||/||T2|| : 14.9370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.703338 | | 7 6 | 1 1 | 8 | | 0.703338 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.025097 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.025097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199553 Printed all double excitations greater than 0.013360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2962 % Double Excitation Contribution (+/-): 0.0968 % / 0.6070 % ||T1||/||T2|| : 11.8776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.703481 | | 7 6 | 1 1 | 8 | | 0.703481 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.039333 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.039333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2554 % Double Excitation Contribution (+/-): 0.0044 % / 99.7402 % ||T1||/||T2|| : 0.0506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.014461 | | 3 2 | 1 1 | 3 | | 0.014461 | | 6 7 | 1 1 | 10 | | 0.032620 | | 7 6 | 1 1 | 8 | | 0.032620 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.476997 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.513734 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.476997 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.513734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.010108 Printed all double excitations greater than 0.199744 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6107610438 16.6196534246 2 0.6750053208 18.3678291286 3 1.5572870001 42.3759348860 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -193.536904351616187 @@ 5 2 -193.472660074642562 @@ 5 3 -192.590378395321721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6218 % Double Excitation Contribution : 1.3782 % ||T1||/||T2|| : 8.4592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.702032 | | 3 7 | 1 1 | 24 | | 0.702032 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.044412 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.044412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5323 % Double Excitation Contribution : 1.4677 % ||T1||/||T2|| : 8.1936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.700540 | | 3 7 | 1 1 | 24 | | 0.700540 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.027510 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.043418 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.027510 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.043418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1837 % Double Excitation Contribution : 3.8163 % ||T1||/||T2|| : 5.0203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.344754 | | 5 1 | 1 2 | 7 | | 0.915809 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.060382 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.062214 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.062214 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.040535 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.040054 | | 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | 0.047435 | | 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | 0.047435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039071 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5413894611 14.7319566334 2 0.5825262760 15.8513463084 3 1.4439393014 39.2915871054 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -193.606275934357853 @@ 5 2 -193.565139119470786 @@ 5 3 -192.703726094095401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6757 % Double Excitation Contribution (+/-): 0.0888 % / 0.2354 % ||T1||/||T2|| : 17.5322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.703832 | | 3 7 | 1 1 | 24 | | 0.703832 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013925 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199675 Printed all double excitations greater than 0.011389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6360 % Double Excitation Contribution (+/-): 0.0781 % / 0.2859 % ||T1||/||T2|| : 16.5443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.705408 | | 3 7 | 1 1 | 24 | | -0.705408 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.015102 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014070 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.015102 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.012067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4993 % Double Excitation Contribution (+/-): 0.0720 % / 86.4287 % ||T1||/||T2|| : 0.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | -0.283319 | | 5 1 | 1 2 | 7 | | -0.230434 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.651461 | | 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.651461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.073483 Printed all double excitations greater than 0.186012 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6976291212 18.9834540531 2 1.0548914195 28.7050557158 3 1.3034373876 35.4683355469 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -193.450036274262061 @@ 6 2 -193.092773975963269 @@ 6 3 -192.844228007887295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7551 % Double Excitation Contribution : 2.2449 % ||T1||/||T2|| : 6.5989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.986252 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.050176 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.033203 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.038874 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.034049 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.069588 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.049518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197742 Printed all double excitations greater than 0.029966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2024 % Double Excitation Contribution : 1.7976 % ||T1||/||T2|| : 7.3911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.987763 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.043664 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.032955 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.034124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3140 % Double Excitation Contribution : 99.6860 % ||T1||/||T2|| : 0.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.033279 | | 1 6 | 2 1 | 15 | | 0.024036 | | 2 5 | 1 1 | 12 | | 0.033795 | | 5 2 | 1 1 | 5 | | -0.016726 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.729833 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.635620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.011208 Printed all double excitations greater than 0.199686 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6837732600 18.6064168894 2 1.0074951266 27.4153369794 3 1.2754874992 34.7077803959 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -193.463892135497986 @@ 6 2 -193.140170268870236 @@ 6 3 -192.872177896257455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4146 % Double Excitation Contribution (+/-): 0.1278 % / 0.4576 % ||T1||/||T2|| : 13.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.995723 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.016630 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021264 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018860 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.027731 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017871 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.025689 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.015536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4962 % Double Excitation Contribution (+/-): 0.1354 % / 0.3684 % ||T1||/||T2|| : 14.0528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.990526 | +-----------------------------------------------------------------------------+ | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.015242 | | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.017843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3215 % Double Excitation Contribution (+/-): 13.2740 % / 86.4045 % ||T1||/||T2|| : 0.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | 0.052060 | | 5 2 | 1 1 | 5 | | 0.019454 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.555638 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.359728 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.719480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.011340 Printed all double excitations greater than 0.199678 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6976291213 18.9834540557 2 1.0548914194 28.7050557135 3 1.3034373902 35.4683356171 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -193.450036274165598 @@ 7 2 -193.092773976045891 @@ 7 3 -192.844228005308366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7551 % Double Excitation Contribution : 2.2449 % ||T1||/||T2|| : 6.5989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.986252 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.033203 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.050176 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.038874 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.034049 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.049518 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.069588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197742 Printed all double excitations greater than 0.029966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2024 % Double Excitation Contribution : 1.7976 % ||T1||/||T2|| : 7.3911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.987763 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.043663 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.032956 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.034124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3140 % Double Excitation Contribution : 99.6860 % ||T1||/||T2|| : 0.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.033279 | | 1 7 | 2 1 | 16 | | 0.024036 | | 3 5 | 1 1 | 12 | | 0.033795 | | 5 3 | 1 1 | 6 | | -0.016726 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.729591 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.635862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.011208 Printed all double excitations greater than 0.199686 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6837732594 18.6064168741 2 1.0074951267 27.4153369836 3 1.2754874995 34.7077804049 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -193.463892136061503 @@ 7 2 -193.140170268713291 @@ 7 3 -192.872177895927592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4146 % Double Excitation Contribution (+/-): 0.1278 % / 0.4576 % ||T1||/||T2|| : 13.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.995723 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.016630 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.015536 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021264 | | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017871 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018860 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.025689 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.027731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4962 % Double Excitation Contribution (+/-): 0.1354 % / 0.3684 % ||T1||/||T2|| : 14.0528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.990526 | +-----------------------------------------------------------------------------+ | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.015242 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.017843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3215 % Double Excitation Contribution (+/-): 13.2740 % / 86.4045 % ||T1||/||T2|| : 0.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | 0.052060 | | 5 3 | 1 1 | 6 | | 0.019454 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.555634 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.359728 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.719483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.011340 Printed all double excitations greater than 0.199678 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6107610439 16.6196534273 2 0.6139410462 16.7061856900 3 1.4354756917 39.0612805712 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -193.536904351515346 @@ 8 2 -193.533724349277009 @@ 8 3 -192.712189703751704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6218 % Double Excitation Contribution : 1.3782 % ||T1||/||T2|| : 8.4592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.702032 | | 3 6 | 1 1 | 8 | | 0.702032 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035967 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.028978 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.028978 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6748 % Double Excitation Contribution : 1.3252 % ||T1||/||T2|| : 8.6292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.702182 | | 3 6 | 1 1 | 8 | | 0.702181 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035871 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.026393 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.026393 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.035871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.0613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0007 % Double Excitation Contribution : 99.9993 % ||T1||/||T2|| : 0.0027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.001833 | | 3 6 | 1 1 | 8 | | 0.001833 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.703518 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.703526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.000400 Printed all double excitations greater than 0.199999 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5825262760 15.8513463084 2 0.6161571227 16.7664881988 3 1.4031852251 38.1826122793 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -193.565139119470786 @@ 8 2 -193.531508272789381 @@ 8 3 -192.744480170313039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6360 % Double Excitation Contribution (+/-): 0.0781 % / 0.2859 % ||T1||/||T2|| : 16.5443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.705408 | | 3 6 | 1 1 | 8 | | 0.705408 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015608 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013564 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013564 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.012067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6050 % Double Excitation Contribution (+/-): 0.0833 % / 0.3118 % ||T1||/||T2|| : 15.8788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.705485 | | 3 6 | 1 1 | 8 | | -0.705485 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.015643 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.014759 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014759 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199605 Printed all double excitations greater than 0.012571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution (+/-): 98.9351 % / 1.0648 % ||T1||/||T2|| : 0.0011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.000304 | | 2 7 | 2 1 | 11 | | 0.000550 | | 3 6 | 1 1 | 8 | | -0.000304 | | 3 6 | 2 1 | 9 | | -0.000550 | | 6 3 | 1 1 | 5 | | -0.000462 | | 7 2 | 1 1 | 3 | | 0.000462 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.990016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.000221 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -194.1476653954629228 Iter. 1: Coupled cluster CC3 energy : -194.1509531624051021 Iter. 2: Coupled cluster CC3 energy : -194.1508418403978737 Iter. 3: Coupled cluster CC3 energy : -194.1508889941110567 Iter. 4: Coupled cluster CC3 energy : -194.1508922344413293 Iter. 5: Coupled cluster CC3 energy : -194.1508916261031175 Iter. 6: Coupled cluster CC3 energy : -194.1508916907380353 Iter. 7: Coupled cluster CC3 energy : -194.1508916824247422 CC3 energy converged to within 0.10D-07 is -194.150891682425 Final 2-norm of the CC vector function: 5.86209608D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -193.8263702746 Total RSTAR energy: -194.1476653955 Total CC3 energy: -194.1508916824 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.381880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1839181208 32.2160508591 2 1.1889996554 32.3543264480 3 1.1971628734 32.5764589098 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.966973561592965 @@ 1 2 -192.961892027048208 @@ 1 3 -192.953728809031531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3501 % Double Excitation Contribution : 99.6499 % ||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 | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.024348 | | 6 6 | 1 1 | 21 | | -0.036669 | | 7 7 | 1 1 | 23 | | -0.036669 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.385161 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.385162 | | 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.814436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.011833 Printed all double excitations greater than 0.199650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4966 % Double Excitation Contribution : 92.5034 % ||T1||/||T2|| : 0.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.193380 | | 7 7 | 1 1 | 23 | | 0.193377 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.623722 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.623725 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.225992 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.225992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.054760 Printed all double excitations greater than 0.192357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7146 % Double Excitation Contribution : 8.2854 % ||T1||/||T2|| : 3.3271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.676395 | | 7 7 | 1 1 | 23 | | -0.676395 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.110600 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.110600 | | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.141419 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.141421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.191535 Printed all double excitations greater than 0.057569 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= 1.197163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.187902 32.324468 2 1.195968 32.543944 3 1.199518 32.640546 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= 1.199518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.187856 32.323217 2 1.195930 32.542922 3 1.199449 32.638677 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -192.951442324017648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3653 % Double Excitation Contribution : 99.6347 % ||T1||/||T2|| : 0.0606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.024447 | | 6 6 | 1 1 | 21 | | -0.037618 | | 7 7 | 1 1 | 23 | | -0.037618 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.386128 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.386128 | | 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.813324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.012089 Printed all double excitations greater than 0.199634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.9119 % Double Excitation Contribution : 30.0881 % ||T1||/||T2|| : 1.5243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.590553 | | 7 7 | 1 1 | 23 | | 0.590553 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.342561 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.342561 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.117476 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.117475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.167227 Printed all double excitations greater than 0.109705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3387 % Double Excitation Contribution : 60.6613 % ||T1||/||T2|| : 0.8053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.442992 | | 7 7 | 1 1 | 23 | | -0.442992 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.488000 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.488000 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.187754 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.187754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.125441 Printed all double excitations greater than 0.155771 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= 1.195930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.187926 32.325122 2 1.195993 32.544619 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -192.954898885917231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3653 % Double Excitation Contribution : 99.6347 % ||T1||/||T2|| : 0.0606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.024447 | | 6 6 | 1 1 | 21 | | -0.037618 | | 7 7 | 1 1 | 23 | | -0.037619 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.386128 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.386129 | | 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.813324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.012089 Printed all double excitations greater than 0.199634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4249 % Double Excitation Contribution : 28.5751 % ||T1||/||T2|| : 1.5810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.596909 | | 7 7 | 1 1 | 23 | | 0.596909 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.332639 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.332639 | | 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.113742 | | 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.113743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.169026 Printed all double excitations greater than 0.106911 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.187926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.188086 32.329461 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.188086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.188083 32.329377 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -192.962808916432977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3656 % Double Excitation Contribution : 99.6344 % ||T1||/||T2|| : 0.0606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.024453 | | 6 6 | 1 1 | 21 | | -0.037635 | | 7 7 | 1 1 | 23 | | -0.037636 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.386130 | | 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.386130 | | 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.813314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.012093 Printed all double excitations greater than 0.199634 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.312974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0915357250 29.7021979914 2 1.1484229211 31.2501773428 3 1.2045860750 32.7784544999 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.059355957442563 @@ 1 2 -193.002468761279943 @@ 1 3 -192.946305607456196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6455 % Double Excitation Contribution (+/-): 0.2055 % / 0.1490 % ||T1||/||T2|| : 16.7645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.689832 | | 7 7 | 1 1 | 23 | | 0.689832 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.033043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199645 Printed all double excitations greater than 0.011909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1057 % Double Excitation Contribution (+/-): 0.0981 % / 0.7963 % ||T1||/||T2|| : 10.5269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.701763 | | 7 7 | 1 1 | 23 | | 0.701763 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.059973 | | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.045777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3411 % Double Excitation Contribution (+/-): 0.0061 % / 97.6529 % ||T1||/||T2|| : 0.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.106501 | | 7 7 | 1 1 | 23 | | 0.106501 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.982433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.030601 Printed all double excitations greater than 0.197645 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= 1.204586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.091561 29.702886 2 1.148517 31.252735 3 1.206936 32.842404 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= 1.206936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.091561 29.702881 2 1.148516 31.252703 3 1.206886 32.841051 Converged root to diff. 0.000050 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -192.944005222917355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6492 % Double Excitation Contribution (+/-): 0.2019 % / 0.1489 % ||T1||/||T2|| : 16.8537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.689823 | | 7 7 | 1 1 | 23 | | 0.689823 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.032513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199649 Printed all double excitations greater than 0.011846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1345 % Double Excitation Contribution (+/-): 0.0977 % / 0.7678 % ||T1||/||T2|| : 10.7022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.701863 | | 7 7 | 1 1 | 23 | | 0.701863 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.058896 | | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.044062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1442 % Double Excitation Contribution (+/-): 0.0059 % / 97.8499 % ||T1||/||T2|| : 0.1480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.101839 | | 7 7 | 1 1 | 23 | | 0.101839 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.983396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.029286 Printed all double excitations greater than 0.197844 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= 1.148516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.091572 29.703188 2 1.148562 31.253960 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -193.002329762024743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6497 % Double Excitation Contribution (+/-): 0.2015 % / 0.1488 % ||T1||/||T2|| : 16.8666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.689825 | | 7 7 | 1 1 | 23 | | 0.689825 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.032454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199649 Printed all double excitations greater than 0.011837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1469 % Double Excitation Contribution (+/-): 0.0976 % / 0.7555 % ||T1||/||T2|| : 10.7807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.701906 | | 7 7 | 1 1 | 23 | | 0.701906 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.058257 | | 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.043529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018472 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.091572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.091588 29.703633 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -193.059303214980588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6531 % Double Excitation Contribution (+/-): 0.1982 % / 0.1487 % ||T1||/||T2|| : 16.9491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.689824 | | 7 7 | 1 1 | 23 | | 0.689824 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.031957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199653 Printed all double excitations greater than 0.011780 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.536244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5561237870 15.1328980372 2 1.3138431786 35.7514915244 3 1.3649846763 37.1431224684 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -193.594767895394398 @@ 2 2 -192.837048503829834 @@ 2 3 -192.785907006092430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3889 % Double Excitation Contribution : 2.6111 % ||T1||/||T2|| : 6.1073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.985853 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.034043 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076964 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.060214 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.054615 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.041520 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.034058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0193 % Double Excitation Contribution : 99.9807 % ||T1||/||T2|| : 0.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.007927 | | 2 1 | 1 2 | 3 | | 0.004989 | | 5 6 | 1 1 | 13 | | 0.009213 | | 5 6 | 2 1 | 14 | | 0.003122 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.631809 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.744504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.002781 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.490892 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | 0.490887 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.490888 | | 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | 0.490888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 1.364985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555811 15.124386 2 1.319031 35.892664 3 1.369905 37.277005 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= 1.369905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555821 15.124648 2 1.318897 35.889010 3 1.369770 37.273329 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= 1.369770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555820 15.124640 2 1.318901 35.889111 3 1.369773 37.273431 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -192.781118272149882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4058 % Double Excitation Contribution : 2.5942 % ||T1||/||T2|| : 6.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.985939 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.033900 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076726 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059976 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.054386 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.041203 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.033745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0200 % Double Excitation Contribution : 99.9800 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.008059 | | 2 1 | 1 2 | 3 | | 0.005080 | | 5 6 | 1 1 | 13 | | 0.009431 | | 5 6 | 2 1 | 14 | | 0.003067 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.634710 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.741944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.002831 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.490832 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | 0.490832 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.490832 | | 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | 0.490832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 1.318901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555735 15.122315 2 1.320339 35.928264 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= 1.320339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555738 15.122389 2 1.320301 35.927222 Converged root to diff. 0.000038 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -192.830590509721702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4100 % Double Excitation Contribution : 2.5900 % ||T1||/||T2|| : 6.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.985961 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.033869 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076670 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059922 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.054332 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.041122 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.033671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0202 % Double Excitation Contribution : 99.9798 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.008094 | | 2 1 | 1 2 | 3 | | 0.005110 | | 5 6 | 1 1 | 13 | | 0.009479 | | 5 6 | 2 1 | 14 | | 0.003053 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.635429 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.741301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.002844 Printed all double excitations greater than 0.199980 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554702 15.094200 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554700 15.094164 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -193.596191352619059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4681 % Double Excitation Contribution : 2.5319 % ||T1||/||T2|| : 6.2045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.986259 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.033389 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075787 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059072 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.053545 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.040095 | | 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.032641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.031824 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.438088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5247495002 14.2791602629 2 1.2929607954 35.1832529710 3 1.3062456659 35.5447526874 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -193.626142182262441 @@ 2 2 -192.857930887064413 @@ 2 3 -192.844646016523541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2542 % Double Excitation Contribution (+/-): 0.1963 % / 0.5494 % ||T1||/||T2|| : 11.5365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.993965 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034818 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025013 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030706 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.017419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0402 % Double Excitation Contribution (+/-): 52.1237 % / 47.8361 % ||T1||/||T2|| : 0.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.017817 | | 2 1 | 1 2 | 3 | | 0.008358 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.519735 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.714602 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.264951 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.343442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.004009 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0309 % Double Excitation Contribution (+/-): 13.8542 % / 86.1148 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.010856 | | 2 1 | 1 2 | 3 | | -0.004148 | | 5 6 | 1 1 | 13 | | -0.011768 | | 5 6 | 2 1 | 14 | | -0.004920 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.241138 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.366745 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.466561 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.744890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.003518 Printed all double excitations greater than 0.199969 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= 1.306246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524506 14.272539 2 1.296686 35.284614 3 1.310106 35.649807 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= 1.310106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524516 14.272793 2 1.296581 35.281754 3 1.309997 35.646835 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= 1.309997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524515 14.272786 2 1.296584 35.281835 3 1.310000 35.646920 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -192.840891453427503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2578 % Double Excitation Contribution (+/-): 0.1954 % / 0.5468 % ||T1||/||T2|| : 11.5645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.993984 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034730 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024931 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030622 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.017312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0416 % Double Excitation Contribution (+/-): 51.1589 % / 48.7994 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.018107 | | 2 1 | 1 2 | 3 | | 0.008551 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.524587 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.707878 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.259484 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.353623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004082 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution (+/-): 14.6219 % / 85.3480 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.010651 | | 2 1 | 1 2 | 3 | | -0.004077 | | 5 6 | 1 1 | 13 | | -0.011641 | | 5 6 | 2 1 | 14 | | -0.004954 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.233772 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.376755 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.470355 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.739819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.003474 Printed all double excitations greater than 0.199970 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= 1.296584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524483 14.271904 2 1.296948 35.291757 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= 1.296948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524484 14.271928 2 1.296938 35.291488 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -192.853953315320155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2578 % Double Excitation Contribution (+/-): 0.1953 % / 0.5468 % ||T1||/||T2|| : 11.5646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.993984 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034730 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024931 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030622 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.017312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0417 % Double Excitation Contribution (+/-): 51.1568 % / 48.8016 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.018110 | | 2 1 | 1 2 | 3 | | 0.008549 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.524599 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.707859 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.259482 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.353631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004082 Printed all double excitations greater than 0.199958 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523393 14.242257 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523392 14.242209 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -193.627500130312598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2748 % Double Excitation Contribution (+/-): 0.1907 % / 0.5345 % ||T1||/||T2|| : 11.6998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.994075 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034298 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024531 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017032 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.536244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5561237291 15.1328964601 2 1.3138431771 35.7514914835 3 1.4009229591 38.1210528898 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -193.594767953352090 @@ 3 2 -192.837048505331211 @@ 3 3 -192.749968723281427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3889 % Double Excitation Contribution : 2.6111 % ||T1||/||T2|| : 6.1073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.985853 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.054615 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.060216 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076962 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.034044 | | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.034057 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.041520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0193 % Double Excitation Contribution : 99.9807 % ||T1||/||T2|| : 0.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.007927 | | 3 1 | 1 2 | 3 | | 0.004989 | | 5 7 | 1 1 | 14 | | 0.009213 | | 5 7 | 2 1 | 15 | | 0.003122 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.631811 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.744502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.002781 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4322 % Double Excitation Contribution : 99.5678 % ||T1||/||T2|| : 0.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.023934 | | 3 1 | 1 2 | 3 | | 0.015584 | | 5 7 | 1 1 | 14 | | 0.057129 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.641949 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.731176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.013148 Printed all double excitations greater than 0.199567 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= 1.400923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555874 15.126094 2 1.317983 35.864134 3 1.368910 37.249939 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= 1.368910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555820 15.124619 2 1.318912 35.889429 3 1.369797 37.274078 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= 1.369797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555821 15.124666 2 1.318888 35.888769 3 1.369773 37.273415 Converged root to diff. 0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -192.781118852300807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4054 % Double Excitation Contribution : 2.5946 % ||T1||/||T2|| : 6.1272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.985938 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.054394 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059986 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076733 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.033908 | | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.033751 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.041210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0200 % Double Excitation Contribution : 99.9800 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.008060 | | 3 1 | 1 2 | 3 | | 0.005082 | | 5 7 | 1 1 | 14 | | 0.009422 | | 5 7 | 2 1 | 15 | | 0.003069 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.634618 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.742020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.002830 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.490839 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.490832 | | 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.490839 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.490839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 1.318888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555735 15.122319 2 1.320341 35.928295 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= 1.320341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555738 15.122394 2 1.320302 35.927244 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -192.830589719595224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4101 % Double Excitation Contribution : 2.5899 % ||T1||/||T2|| : 6.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.985962 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.054331 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059920 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076668 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.033868 | | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.033666 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.041123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0202 % Double Excitation Contribution : 99.9798 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.008100 | | 3 1 | 1 2 | 3 | | 0.005108 | | 5 7 | 1 1 | 14 | | 0.009484 | | 5 7 | 2 1 | 15 | | 0.003054 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.635431 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.741298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.002845 Printed all double excitations greater than 0.199980 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554702 15.094199 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554700 15.094163 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -193.596191365575663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4681 % Double Excitation Contribution : 2.5319 % ||T1||/||T2|| : 6.2045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.986259 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.053545 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059072 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075787 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.033389 | | 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.032641 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.040095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.031824 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.438087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5247494998 14.2791602523 2 1.2929607988 35.1832530641 3 1.3062456698 35.5447527931 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -193.626142182650682 @@ 3 2 -192.857930883640819 @@ 3 3 -192.844646012640681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2542 % Double Excitation Contribution (+/-): 0.1963 % / 0.5494 % ||T1||/||T2|| : 11.5365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.993965 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030706 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034818 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025013 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.017419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0402 % Double Excitation Contribution (+/-): 52.1237 % / 47.8361 % ||T1||/||T2|| : 0.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.017817 | | 3 1 | 1 2 | 3 | | -0.008358 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.264952 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.519734 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.714602 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.343442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.004009 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0309 % Double Excitation Contribution (+/-): 13.8542 % / 86.1148 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.010856 | | 3 1 | 1 2 | 3 | | 0.004147 | | 5 7 | 1 1 | 14 | | 0.011768 | | 5 7 | 2 1 | 15 | | 0.004920 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.466569 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.241146 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.366745 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.744882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.003518 Printed all double excitations greater than 0.199969 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= 1.306246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524506 14.272539 2 1.296686 35.284614 3 1.310106 35.649807 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= 1.310106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524516 14.272793 2 1.296581 35.281754 3 1.309997 35.646835 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= 1.309997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524515 14.272786 2 1.296584 35.281835 3 1.310000 35.646920 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -192.840891453274963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2578 % Double Excitation Contribution (+/-): 0.1954 % / 0.5468 % ||T1||/||T2|| : 11.5645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.993984 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030622 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034730 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024931 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.017312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0416 % Double Excitation Contribution (+/-): 51.1589 % / 48.7994 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.018107 | | 3 1 | 1 2 | 3 | | -0.008551 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.259485 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.524586 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.707878 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.353623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004082 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution (+/-): 14.6219 % / 85.3480 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.010651 | | 3 1 | 1 2 | 3 | | 0.004077 | | 5 7 | 1 1 | 14 | | 0.011641 | | 5 7 | 2 1 | 15 | | 0.004954 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.470361 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.233779 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.376755 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.739813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.003474 Printed all double excitations greater than 0.199970 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= 1.296584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524483 14.271904 2 1.296948 35.291757 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= 1.296948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524484 14.271928 2 1.296938 35.291488 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -192.853953315009846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2578 % Double Excitation Contribution (+/-): 0.1953 % / 0.5468 % ||T1||/||T2|| : 11.5646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.993984 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030622 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034730 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024931 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.017312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0417 % Double Excitation Contribution (+/-): 51.1568 % / 48.8016 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.018110 | | 3 1 | 1 2 | 3 | | -0.008549 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.259483 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.524598 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.707859 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.353632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004082 Printed all double excitations greater than 0.199958 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523393 14.242257 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523392 14.242209 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -193.627500130240094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2748 % Double Excitation Contribution (+/-): 0.1907 % / 0.5345 % ||T1||/||T2|| : 11.6998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.994075 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030209 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034298 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017032 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.377223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1866164627 32.2894764759 2 1.1892280558 32.3605415403 3 1.1971838174 32.5770288257 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.964275219744223 @@ 4 2 -192.961663626600625 @@ 4 3 -192.953707865006237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1166 % Double Excitation Contribution : 3.8834 % ||T1||/||T2|| : 4.9750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.691998 | | 7 6 | 1 1 | 8 | | -0.691998 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.085010 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.085010 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.085010 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.085010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.196078 Printed all double excitations greater than 0.039413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1767 % Double Excitation Contribution : 95.8233 % ||T1||/||T2|| : 0.2088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.144342 | | 7 6 | 1 1 | 8 | | -0.144342 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.908106 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.328995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.040874 Printed all double excitations greater than 0.195779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2617 % Double Excitation Contribution : 14.7383 % ||T1||/||T2|| : 2.4052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.652166 | | 7 6 | 1 1 | 8 | | 0.652166 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.219748 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.101065 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.157026 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.115725 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.157026 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.115725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.184675 Printed all double excitations greater than 0.076781 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= 1.197184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.186805 32.294602 2 1.195968 32.543950 3 1.199518 32.640534 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= 1.199518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.186803 32.294542 2 1.195927 32.542836 3 1.199446 32.638596 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -192.951445302113882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2826 % Double Excitation Contribution : 3.7174 % ||T1||/||T2|| : 5.0893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.692595 | | 7 6 | 1 1 | 8 | | -0.692595 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.082534 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.082534 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.082534 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.082534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.3998 % Double Excitation Contribution : 45.6002 % ||T1||/||T2|| : 1.0922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.520933 | | 7 6 | 1 1 | 8 | | -0.520933 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.605004 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.207492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.147512 Printed all double excitations greater than 0.135056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.0481 % Double Excitation Contribution : 74.9519 % ||T1||/||T2|| : 0.5781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.353487 | | 7 6 | 1 1 | 8 | | 0.353487 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.777878 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.299284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.100096 Printed all double excitations greater than 0.173150 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= 1.195927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.186806 32.294635 2 1.195989 32.544505 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -192.954903091658053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2826 % Double Excitation Contribution : 3.7174 % ||T1||/||T2|| : 5.0893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.692595 | | 7 6 | 1 1 | 8 | | -0.692595 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.082534 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.082534 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.082534 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.082534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.3200 % Double Excitation Contribution : 43.6800 % ||T1||/||T2|| : 1.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.530047 | | 7 6 | 1 1 | 8 | | -0.530047 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.589963 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.201672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.150093 Printed all double excitations greater than 0.132182 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.186806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.186816 32.294896 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -192.964076063174247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2837 % Double Excitation Contribution : 3.7163 % ||T1||/||T2|| : 5.0901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.692601 | | 7 6 | 1 1 | 8 | | -0.692601 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.082516 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.082516 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.082516 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.082516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.196249 Printed all double excitations greater than 0.038555 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.312974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1422919786 31.0833459093 2 1.1484229198 31.2501773062 3 1.1843323015 32.2273212877 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.008599703837092 @@ 4 2 -193.002468762626563 @@ 4 3 -192.966559380948411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7338 % Double Excitation Contribution (+/-): 0.0943 % / 99.1720 % ||T1||/||T2|| : 0.0860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.060438 | | 7 6 | 1 1 | 8 | | -0.060438 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.922784 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.337676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.017132 Printed all double excitations greater than 0.199265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1057 % Double Excitation Contribution (+/-): 0.0981 % / 0.7963 % ||T1||/||T2|| : 10.5269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.701763 | | 7 6 | 1 1 | 8 | | 0.701763 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.052875 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.052875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9912 % Double Excitation Contribution (+/-): 0.1107 % / 1.8981 % ||T1||/||T2|| : 6.9843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.698846 | | 7 6 | 1 1 | 8 | | 0.698846 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.086906 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.086906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028347 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= 1.184332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.148533 31.253159 2 1.148655 31.256504 3 1.184567 32.233707 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= 1.184567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.148532 31.253157 2 1.148644 31.256201 3 1.184567 32.233702 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -192.966324902115929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.2532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1398 % Double Excitation Contribution (+/-): 0.0977 % / 0.7625 % ||T1||/||T2|| : 10.7357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.701882 | | 7 6 | 1 1 | 8 | | 0.701882 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.051214 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.051214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8488 % Double Excitation Contribution (+/-): 0.0953 % / 99.0558 % ||T1||/||T2|| : 0.0925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.065005 | | 7 6 | 1 1 | 8 | | -0.065005 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.921459 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.339130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.018426 Printed all double excitations greater than 0.199149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0530 % Double Excitation Contribution (+/-): 0.1102 % / 1.8368 % ||T1||/||T2|| : 7.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.699066 | | 7 6 | 1 1 | 8 | | 0.699066 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.084453 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.084453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027907 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= 1.148644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.148547 31.253550 2 1.150332 31.302119 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= 1.150332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.148546 31.253532 2 1.150254 31.299994 Converged root to diff. 0.000078 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -193.000638025525944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1398 % Double Excitation Contribution (+/-): 0.0977 % / 0.7625 % ||T1||/||T2|| : 10.7357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.701882 | | 7 6 | 1 1 | 8 | | 0.701882 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.051214 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.051214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8864 % Double Excitation Contribution (+/-): 0.0956 % / 99.0179 % ||T1||/||T2|| : 0.0946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.066430 | | 7 6 | 1 1 | 8 | | -0.066430 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.921075 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.339505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.018830 Printed all double excitations greater than 0.199112 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.148546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.148547 31.253551 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -193.002344782531480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1398 % Double Excitation Contribution (+/-): 0.0977 % / 0.7625 % ||T1||/||T2|| : 10.7357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.701882 | | 7 6 | 1 1 | 8 | | 0.701882 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.051214 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.051214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018549 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.557287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6114954865 16.6396386245 2 0.6750095074 18.3679430511 3 1.4880657007 40.4923275102 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -193.539396195974405 @@ 5 2 -193.475882175031217 @@ 5 3 -192.662825981770368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5333 % Double Excitation Contribution : 1.4667 % ||T1||/||T2|| : 8.1962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.701711 | | 3 7 | 1 1 | 24 | | 0.701711 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.046381 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.046381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4306 % Double Excitation Contribution : 1.5694 % ||T1||/||T2|| : 7.9196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.700214 | | 3 7 | 1 1 | 24 | | 0.700214 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.028984 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.045495 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.028984 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.045495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7786 % Double Excitation Contribution : 99.2214 % ||T1||/||T2|| : 0.0886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | -0.079497 | | 1 5 | 2 1 | 18 | | 0.021212 | | 5 1 | 1 2 | 7 | | -0.031583 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | -0.607958 | | 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.340910 | | 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | -0.607958 | | 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | 0.340910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.017648 Printed all double excitations greater than 0.199220 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= 1.488066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611478 16.639159 2 0.674987 18.367328 3 1.490714 40.564384 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= 1.490714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611479 16.639181 2 0.674988 18.367355 3 1.490614 40.561683 Converged root to diff. 0.000099 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -192.660277210173462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5345 % Double Excitation Contribution : 1.4655 % ||T1||/||T2|| : 8.1997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.701715 | | 3 7 | 1 1 | 24 | | 0.701715 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.046356 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.046356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4320 % Double Excitation Contribution : 1.5680 % ||T1||/||T2|| : 7.9230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.700219 | | 3 7 | 1 1 | 24 | | 0.700219 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.028963 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.045473 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.028963 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.045473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8064 % Double Excitation Contribution : 99.1936 % ||T1||/||T2|| : 0.0902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | -0.080583 | | 1 5 | 2 1 | 18 | | 0.021322 | | 5 1 | 1 2 | 7 | | -0.033134 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | -0.607300 | | 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.341796 | | 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | -0.607300 | | 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | 0.341796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.017960 Printed all double excitations greater than 0.199192 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.674988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611309 16.634571 2 0.674803 18.362313 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.674803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611309 16.634570 2 0.674803 18.362312 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -193.476089099609737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5472 % Double Excitation Contribution : 1.4528 % ||T1||/||T2|| : 8.2361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.701761 | | 3 7 | 1 1 | 24 | | 0.701761 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.046081 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.046081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4467 % Double Excitation Contribution : 1.5533 % ||T1||/||T2|| : 7.9612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.700268 | | 3 7 | 1 1 | 24 | | 0.700268 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.028719 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.045182 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.028719 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.045182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024926 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611300 16.634316 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -193.539591801322786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5480 % Double Excitation Contribution : 1.4520 % ||T1||/||T2|| : 8.2382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.701764 | | 3 7 | 1 1 | 24 | | 0.701764 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.046067 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.046067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024100 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.443939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5429817160 14.7752840942 2 0.5836125724 15.8809059382 3 1.2868404746 35.0167105711 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -193.607909966383716 @@ 5 2 -193.567279109994729 @@ 5 3 -192.864051207831807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6571 % Double Excitation Contribution (+/-): 0.0939 % / 0.2490 % ||T1||/||T2|| : 17.0483 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 | 22 | | 0.703756 | | 3 7 | 1 1 | 24 | | 0.703756 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014515 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199657 Printed all double excitations greater than 0.011711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6155 % Double Excitation Contribution (+/-): 0.0817 % / 0.3028 % ||T1||/||T2|| : 16.0961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.705327 | | 3 7 | 1 1 | 24 | | -0.705327 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.015856 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014675 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.015856 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199615 Printed all double excitations greater than 0.012401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6457 % Double Excitation Contribution (+/-): 0.0503 % / 98.3040 % ||T1||/||T2|| : 0.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | -0.126557 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.695995 | | 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.695995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.025657 Printed all double excitations greater than 0.198347 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= 1.286840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542903 14.773136 2 0.583559 15.879461 3 1.292937 35.182606 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= 1.292937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542907 14.773238 2 0.583562 15.879540 3 1.292713 35.176520 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= 1.292713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542906 14.773234 2 0.583562 15.879537 3 1.292722 35.176744 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -192.858170104172416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6577 % Double Excitation Contribution (+/-): 0.0937 % / 0.2486 % ||T1||/||T2|| : 17.0627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.703758 | | 3 7 | 1 1 | 24 | | 0.703758 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014505 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199657 Printed all double excitations greater than 0.011701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6161 % Double Excitation Contribution (+/-): 0.0815 % / 0.3023 % ||T1||/||T2|| : 16.1090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.705330 | | 3 7 | 1 1 | 24 | | -0.705330 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.015837 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014665 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.015837 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199616 Printed all double excitations greater than 0.012392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7027 % Double Excitation Contribution (+/-): 0.0506 % / 98.2467 % ||T1||/||T2|| : 0.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | -0.128556 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.695745 | | 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.695745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.026097 Printed all double excitations greater than 0.198290 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542628 14.765663 2 0.583372 15.874373 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542628 14.765661 2 0.583372 15.874371 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -193.567519256655231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6600 % Double Excitation Contribution (+/-): 0.0930 % / 0.2470 % ||T1||/||T2|| : 17.1209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.703765 | | 3 7 | 1 1 | 24 | | 0.703765 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014439 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199660 Printed all double excitations greater than 0.011662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6186 % Double Excitation Contribution (+/-): 0.0811 % / 0.3003 % ||T1||/||T2|| : 16.1620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.705339 | | 3 7 | 1 1 | 24 | | -0.705339 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.015738 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014598 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.015738 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.012351 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542611 14.765191 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -193.608280873229319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6600 % Double Excitation Contribution (+/-): 0.0930 % / 0.2470 % ||T1||/||T2|| : 17.1209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.703765 | | 3 7 | 1 1 | 24 | | 0.703765 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014439 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199660 Printed all double excitations greater than 0.011662 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.303437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6996872521 19.0394586445 2 1.0544236680 28.6923275488 3 1.1596963606 31.5569432363 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -193.451204430295348 @@ 6 2 -193.096468014468201 @@ 6 3 -192.991195321782129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2930 % Double Excitation Contribution : 2.7070 % ||T1||/||T2|| : 5.9951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.983972 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.065072 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035683 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.051701 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.036449 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.073096 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197274 Printed all double excitations greater than 0.032906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3767 % Double Excitation Contribution : 2.6233 % ||T1||/||T2|| : 6.0926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.983822 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.080655 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.059358 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.034011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4527 % Double Excitation Contribution : 99.5473 % ||T1||/||T2|| : 0.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.037630 | | 1 6 | 2 1 | 15 | | 0.051388 | | 2 5 | 1 1 | 12 | | 0.018306 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.686125 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.689964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.013456 Printed all double excitations greater than 0.199547 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= 1.159696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699597 19.037016 2 1.054479 28.693827 3 1.164542 31.688809 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= 1.164542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699601 19.037121 2 1.054478 28.693804 3 1.164392 31.684705 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= 1.164392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699601 19.037118 2 1.054478 28.693805 3 1.164396 31.684833 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -192.986495476256323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3131 % Double Excitation Contribution : 2.6869 % ||T1||/||T2|| : 6.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.984070 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.064420 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035609 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.051104 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.036359 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.072996 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4338 % Double Excitation Contribution : 2.5662 % ||T1||/||T2|| : 6.1618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.984095 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.078491 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.057794 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.034083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4369 % Double Excitation Contribution : 99.5631 % ||T1||/||T2|| : 0.0662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.037555 | | 1 6 | 2 1 | 15 | | 0.049695 | | 2 5 | 1 1 | 12 | | 0.018717 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.688059 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.687772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.013220 Printed all double excitations greater than 0.199563 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= 1.054478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699535 19.035324 2 1.054516 28.694841 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -193.096375644396744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3269 % Double Excitation Contribution : 2.6731 % ||T1||/||T2|| : 6.0341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.984137 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.063956 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035558 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.050704 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.036297 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.072930 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197309 Printed all double excitations greater than 0.032699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4708 % Double Excitation Contribution : 2.5292 % ||T1||/||T2|| : 6.2079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.984271 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.077091 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.056690 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.034124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031807 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.699535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699352 19.030341 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.699352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699352 19.030338 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 -193.451539618300046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3669 % Double Excitation Contribution : 2.6331 % ||T1||/||T2|| : 6.0809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.984335 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.062670 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035398 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.049525 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.036116 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.072699 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032454 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.275487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6863645521 18.6769295348 2 1.0074993205 27.4154511025 3 1.1339161526 30.8554280900 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -193.464527130344180 @@ 6 2 -193.143392361882917 @@ 6 3 -193.016975529835918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2922 % Double Excitation Contribution (+/-): 0.1573 % / 0.5505 % ||T1||/||T2|| : 11.8443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.995116 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.021426 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.028278 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020375 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029379 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.019160 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027232 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.021092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3542 % Double Excitation Contribution (+/-): 0.1785 % / 0.4672 % ||T1||/||T2|| : 12.4037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.989893 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.019326 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026602 | | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018717 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.023372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2353 % Double Excitation Contribution (+/-): 13.6658 % / 86.0988 % ||T1||/||T2|| : 0.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.024854 | | 1 6 | 2 1 | 15 | | 0.026938 | | 2 5 | 1 1 | 12 | | 0.026865 | | 5 2 | 1 1 | 5 | | 0.016499 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.505023 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.366436 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.746514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.009703 Printed all double excitations greater than 0.199765 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= 1.133916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686258 18.674020 2 1.007526 27.416166 3 1.138519 30.980677 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= 1.138519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686263 18.674178 2 1.007526 27.416190 3 1.138375 30.976758 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= 1.138375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686263 18.674173 2 1.007526 27.416189 3 1.138379 30.976881 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -193.012512221405814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2976 % Double Excitation Contribution (+/-): 0.1559 % / 0.5465 % ||T1||/||T2|| : 11.8901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.995142 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.021210 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027968 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020321 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029328 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.019117 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027184 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3627 % Double Excitation Contribution (+/-): 0.1756 % / 0.4617 % ||T1||/||T2|| : 12.4866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.989926 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.018960 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025990 | | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018694 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2265 % Double Excitation Contribution (+/-): 13.6120 % / 86.1614 % ||T1||/||T2|| : 0.0477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.024079 | | 1 6 | 2 1 | 15 | | 0.025347 | | 2 5 | 1 1 | 12 | | 0.027470 | | 5 2 | 1 1 | 5 | | 0.016509 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.506808 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.365666 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.745995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.009519 Printed all double excitations greater than 0.199773 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= 1.007526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686169 18.671619 2 1.007548 27.416775 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -193.143343700106641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3020 % Double Excitation Contribution (+/-): 0.1547 % / 0.5433 % ||T1||/||T2|| : 11.9278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.995163 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.021039 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027712 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020274 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029285 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.019079 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027145 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3694 % Double Excitation Contribution (+/-): 0.1734 % / 0.4572 % ||T1||/||T2|| : 12.5531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.989955 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.018637 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025492 | | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018671 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015882 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685969 18.666174 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.685969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685969 18.666168 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 -193.464922605162599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3118 % Double Excitation Contribution (+/-): 0.1523 % / 0.5360 % ||T1||/||T2|| : 12.0125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.995212 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.020649 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027145 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020169 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029184 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018990 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027052 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016592 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.303437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6996872521 19.0394586446 2 1.0544236680 28.6923275491 3 1.1596963614 31.5569432560 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -193.451204430292307 @@ 7 2 -193.096468014459617 @@ 7 3 -192.991195321058228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2930 % Double Excitation Contribution : 2.7070 % ||T1||/||T2|| : 5.9951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.983972 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035683 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.065072 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.051701 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.036449 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052680 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.073096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197274 Printed all double excitations greater than 0.032906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3767 % Double Excitation Contribution : 2.6233 % ||T1||/||T2|| : 6.0926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.983822 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.080652 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.059360 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.034011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4527 % Double Excitation Contribution : 99.5473 % ||T1||/||T2|| : 0.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.037630 | | 1 7 | 2 1 | 16 | | 0.051388 | | 3 5 | 1 1 | 12 | | 0.018306 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.686015 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.690074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.013456 Printed all double excitations greater than 0.199547 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= 1.159696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699597 19.037016 2 1.054479 28.693827 3 1.164542 31.688809 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= 1.164542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699601 19.037121 2 1.054478 28.693804 3 1.164392 31.684705 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= 1.164392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699601 19.037118 2 1.054478 28.693805 3 1.164396 31.684832 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -192.986495478614728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3131 % Double Excitation Contribution : 2.6869 % ||T1||/||T2|| : 6.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.984070 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035609 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.064420 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.051104 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.036359 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052577 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.072996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4338 % Double Excitation Contribution : 2.5662 % ||T1||/||T2|| : 6.1618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.984095 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.078488 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.057796 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.034083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4369 % Double Excitation Contribution : 99.5631 % ||T1||/||T2|| : 0.0662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.037555 | | 1 7 | 2 1 | 16 | | 0.049695 | | 3 5 | 1 1 | 12 | | 0.018717 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.688008 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.687824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.013220 Printed all double excitations greater than 0.199563 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= 1.054478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699535 19.035324 2 1.054516 28.694841 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -193.096375644391543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3269 % Double Excitation Contribution : 2.6731 % ||T1||/||T2|| : 6.0341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.984137 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035558 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.063956 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.050703 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.036297 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052509 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.072930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197309 Printed all double excitations greater than 0.032699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4708 % Double Excitation Contribution : 2.5292 % ||T1||/||T2|| : 6.2079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.984271 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.077091 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.056690 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.034124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031807 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.699535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699352 19.030341 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.699352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699352 19.030338 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 -193.451539618298995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3669 % Double Excitation Contribution : 2.6331 % ||T1||/||T2|| : 6.0809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.984335 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035398 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.062670 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.049525 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.036116 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052285 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.072699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032454 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.275487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6863645521 18.6769295348 2 1.0074993205 27.4154511025 3 1.1339161526 30.8554280898 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -193.464527130343868 @@ 7 2 -193.143392361884423 @@ 7 3 -193.016975529843904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2922 % Double Excitation Contribution (+/-): 0.1573 % / 0.5505 % ||T1||/||T2|| : 11.8443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.995116 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.021426 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.021092 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.028278 | | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.019160 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020375 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027232 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3542 % Double Excitation Contribution (+/-): 0.1785 % / 0.4672 % ||T1||/||T2|| : 12.4037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.989893 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.019326 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.023372 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026602 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2353 % Double Excitation Contribution (+/-): 13.6658 % / 86.0988 % ||T1||/||T2|| : 0.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.024854 | | 1 7 | 2 1 | 16 | | 0.026938 | | 3 5 | 1 1 | 12 | | 0.026865 | | 5 3 | 1 1 | 6 | | 0.016499 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.505021 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.366436 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.746516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.009703 Printed all double excitations greater than 0.199765 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= 1.133916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686258 18.674020 2 1.007526 27.416166 3 1.138519 30.980677 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= 1.138519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686263 18.674178 2 1.007526 27.416190 3 1.138375 30.976758 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= 1.138375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686263 18.674173 2 1.007526 27.416189 3 1.138379 30.976881 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -193.012512221406809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2976 % Double Excitation Contribution (+/-): 0.1559 % / 0.5465 % ||T1||/||T2|| : 11.8901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.995142 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.021210 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020826 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027968 | | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.019117 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020321 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027184 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3627 % Double Excitation Contribution (+/-): 0.1756 % / 0.4617 % ||T1||/||T2|| : 12.4866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.989926 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.018960 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022770 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025990 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2265 % Double Excitation Contribution (+/-): 13.6120 % / 86.1614 % ||T1||/||T2|| : 0.0477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.024079 | | 1 7 | 2 1 | 16 | | 0.025347 | | 3 5 | 1 1 | 12 | | 0.027470 | | 5 3 | 1 1 | 6 | | 0.016509 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.506808 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.365666 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.745996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.009519 Printed all double excitations greater than 0.199773 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= 1.007526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686169 18.671619 2 1.007548 27.416775 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -193.143343700107465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3020 % Double Excitation Contribution (+/-): 0.1547 % / 0.5433 % ||T1||/||T2|| : 11.9278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.995163 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.021039 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020611 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027712 | | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.019079 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020274 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027145 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3694 % Double Excitation Contribution (+/-): 0.1734 % / 0.4572 % ||T1||/||T2|| : 12.5531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.989955 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.018637 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022319 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025492 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015882 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685969 18.666174 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.685969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685969 18.666168 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 -193.464922605164560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3118 % Double Excitation Contribution (+/-): 0.1523 % / 0.5360 % ||T1||/||T2|| : 12.0125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.995212 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.020649 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020153 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027145 | | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018990 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020169 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027052 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016592 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.435476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6114626218 16.6387443318 2 0.6146986250 16.7268004576 3 1.2468342738 33.9280864708 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -193.539429060624315 @@ 8 2 -193.536193057447662 @@ 8 3 -192.904057408613170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5354 % Double Excitation Contribution : 1.4646 % ||T1||/||T2|| : 8.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.701719 | | 3 6 | 1 1 | 8 | | 0.701719 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037396 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.030379 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.030379 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5992 % Double Excitation Contribution : 1.4008 % ||T1||/||T2|| : 8.3897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.701906 | | 3 6 | 1 1 | 8 | | 0.701906 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037431 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027638 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.027638 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.037431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution : 99.9996 % ||T1||/||T2|| : 0.0020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.001345 | | 2 7 | 2 1 | 11 | | 0.000504 | | 3 6 | 1 1 | 8 | | 0.001345 | | 3 6 | 2 1 | 9 | | -0.000504 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704751 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.000400 Printed all double excitations greater than 0.200000 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= 1.246834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611419 16.637570 2 0.614655 16.725621 3 1.255812 34.172381 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= 1.255812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611419 16.637553 2 0.614658 16.725686 3 1.255407 34.161373 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= 1.255407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611419 16.637550 2 0.614658 16.725683 3 1.255426 34.161869 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -192.895466054969773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5384 % Double Excitation Contribution : 1.4616 % ||T1||/||T2|| : 8.2108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.701729 | | 3 6 | 1 1 | 8 | | 0.701729 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037347 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.030328 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.030328 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6017 % Double Excitation Contribution : 1.3983 % ||T1||/||T2|| : 8.3973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.701915 | | 3 6 | 1 1 | 8 | | 0.701915 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037387 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027596 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.027596 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.037386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution : 99.9996 % ||T1||/||T2|| : 0.0021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.001359 | | 2 7 | 2 1 | 11 | | 0.000500 | | 3 6 | 1 1 | 8 | | 0.001359 | | 3 6 | 2 1 | 9 | | -0.000500 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704699 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.000400 Printed all double excitations greater than 0.200000 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611299 16.634294 2 0.614535 16.722360 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611299 16.634293 2 0.614535 16.722360 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -193.536356250064955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5479 % Double Excitation Contribution : 1.4521 % ||T1||/||T2|| : 8.2382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.701764 | | 3 6 | 1 1 | 8 | | 0.701763 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037189 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.030166 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.030166 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6098 % Double Excitation Contribution : 1.3902 % ||T1||/||T2|| : 8.4222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.701944 | | 3 6 | 1 1 | 8 | | 0.701944 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037215 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027448 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.027448 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.037215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023581 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611298 16.634277 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -193.539593243146470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5479 % Double Excitation Contribution : 1.4521 % ||T1||/||T2|| : 8.2382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.701764 | | 3 6 | 1 1 | 8 | | 0.701763 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037189 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.030166 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.030166 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024100 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.403185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5835980601 15.8805110382 2 0.6171023802 16.7922099657 3 1.2230535026 33.2809787699 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -193.567293622302003 @@ 8 2 -193.533789302180139 @@ 8 3 -192.927838179775335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6157 % Double Excitation Contribution (+/-): 0.0817 % / 0.3027 % ||T1||/||T2|| : 16.0997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.705328 | | 3 6 | 1 1 | 8 | | 0.705328 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016280 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014239 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014239 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199615 Printed all double excitations greater than 0.012399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5804 % Double Excitation Contribution (+/-): 0.0873 % / 0.3323 % ||T1||/||T2|| : 15.4044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.705392 | | 3 6 | 1 1 | 8 | | -0.705392 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.016303 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.015560 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015560 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199580 Printed all double excitations greater than 0.012956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0002 % Double Excitation Contribution (+/-): 99.2791 % / 0.7207 % ||T1||/||T2|| : 0.0016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.000901 | | 2 7 | 2 1 | 11 | | 0.000625 | | 3 6 | 1 1 | 8 | | -0.000901 | | 3 6 | 2 1 | 9 | | -0.000625 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.993486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.000315 Printed all double excitations greater than 0.200000 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= 1.223054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583539 15.878910 2 0.617052 16.790834 3 1.231092 33.499716 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= 1.231092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583543 15.879010 2 0.617055 16.790930 3 1.230751 33.490446 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= 1.230751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583543 15.879006 2 0.617055 16.790926 3 1.230766 33.490840 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -192.920125931812350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6164 % Double Excitation Contribution (+/-): 0.0815 % / 0.3021 % ||T1||/||T2|| : 16.1142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.705331 | | 3 6 | 1 1 | 8 | | 0.705331 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016264 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014222 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014222 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199616 Printed all double excitations greater than 0.012388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5812 % Double Excitation Contribution (+/-): 0.0872 % / 0.3316 % ||T1||/||T2|| : 15.4202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.705395 | | 3 6 | 1 1 | 8 | | -0.705395 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.016283 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.015536 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015536 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199581 Printed all double excitations greater than 0.012943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0002 % Double Excitation Contribution (+/-): 99.2633 % / 0.7365 % ||T1||/||T2|| : 0.0016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.000875 | | 2 7 | 2 1 | 11 | | 0.000627 | | 3 6 | 1 1 | 8 | | -0.000875 | | 3 6 | 2 1 | 9 | | -0.000627 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.993338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.000310 Printed all double excitations greater than 0.200000 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.617055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583380 15.874571 2 0.616913 16.787057 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.616913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583380 15.874569 2 0.616913 16.787056 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -193.533978701635164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6185 % Double Excitation Contribution (+/-): 0.0811 % / 0.3004 % ||T1||/||T2|| : 16.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.705338 | | 3 6 | 1 1 | 8 | | 0.705338 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016193 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014150 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014150 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.012353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5839 % Double Excitation Contribution (+/-): 0.0867 % / 0.3293 % ||T1||/||T2|| : 15.4706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.705405 | | 3 6 | 1 1 | 8 | | -0.705405 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.016209 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.015450 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015450 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199583 Printed all double excitations greater than 0.012901 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583368 15.874261 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -193.567523310950691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6185 % Double Excitation Contribution (+/-): 0.0811 % / 0.3004 % ||T1||/||T2|| : 16.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.705338 | | 3 6 | 1 1 | 8 | | 0.705338 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016193 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014150 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014150 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.012353 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -193.8263702746 Total MP2 energy: -194.1413353194 Total CC2 energy: -194.1423031867 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2071805 | 32.84905 | 264945.497 | 99.27 | | ^1Ag | 2 | 1.3944752 | 37.94560 | 306051.928 | 98.62 | | ^1Ag | 3 | 1.6073948 | 43.73944 | 352782.387 | 96.96 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0954699 | 29.80925 | 240427.842 | 99.79 | | ^3Ag | 2 | 1.1539915 | 31.40171 | 253271.855 | 99.74 | | ^3Ag | 3 | 1.4842581 | 40.38872 | 325756.990 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5493937 | 14.94976 | 120577.970 | 98.09 | | ^1B3u | 2 | 1.6535379 | 44.99505 | 362909.613 | 98.04 | | ^1B3u | 3 | 2.1643321 | 58.89447 | 475015.990 | 94.25 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5176771 | 14.08671 | 113616.989 | 99.38 | | ^3B3u | 2 | 1.6154055 | 43.95742 | 354540.521 | 99.42 | | ^3B3u | 3 | 2.1425305 | 58.30122 | 470231.085 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5493937 | 14.94976 | 120577.976 | 98.09 | | ^1B2u | 2 | 1.6535378 | 44.99505 | 362909.598 | 98.04 | | ^1B2u | 3 | 2.1643328 | 58.89449 | 475016.147 | 94.25 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5176771 | 14.08671 | 113616.980 | 99.38 | | ^3B2u | 2 | 1.6154054 | 43.95742 | 354540.496 | 99.42 | | ^3B2u | 3 | 2.1425312 | 58.30124 | 470231.241 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1932247 | 32.46930 | 261882.558 | 99.20 | | ^1B1g | 2 | 1.2071805 | 32.84905 | 264945.504 | 99.14 | | ^1B1g | 3 | 1.9434099 | 52.88287 | 426529.166 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1539915 | 31.40171 | 253271.855 | 99.74 | | ^3B1g | 2 | 1.1937237 | 32.48287 | 261992.062 | 99.70 | | ^3B1g | 3 | 1.9434089 | 52.88285 | 426528.944 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6131617 | 16.68498 | 134573.440 | 98.97 | | ^1B1u | 2 | 0.6788133 | 18.47145 | 148982.301 | 98.88 | | ^1B1u | 3 | 1.5576479 | 42.38576 | 341864.203 | 97.18 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5442105 | 14.80872 | 119440.390 | 99.71 | | ^3B1u | 2 | 0.5845528 | 15.90649 | 128294.500 | 99.68 | | ^3B1u | 3 | 1.4866317 | 40.45331 | 326277.951 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7013016 | 19.08339 | 153917.904 | 98.42 | | ^1B2g | 2 | 1.0573330 | 28.77149 | 232057.765 | 98.79 | | ^1B2g | 3 | 1.6232165 | 44.16997 | 356254.842 | 97.57 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6864565 | 18.67943 | 150659.783 | 99.52 | | ^3B2g | 2 | 1.0099008 | 27.48080 | 221647.608 | 99.61 | | ^3B2g | 3 | 1.6076087 | 43.74526 | 352829.332 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7013014 | 19.08338 | 153917.875 | 98.42 | | ^1B3g | 2 | 1.0573331 | 28.77150 | 232057.800 | 98.79 | | ^1B3g | 3 | 1.6232167 | 44.16997 | 356254.886 | 97.57 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6864565 | 18.67943 | 150659.782 | 99.52 | | ^3B3g | 2 | 1.0099011 | 27.48081 | 221647.663 | 99.61 | | ^3B3g | 3 | 1.6076094 | 43.74528 | 352829.479 | 99.34 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6131619 | 16.68498 | 134573.485 | 98.97 | | ^1Au | 2 | 0.6165922 | 16.77833 | 135326.351 | 99.00 | | ^1Au | 3 | 2.1441486 | 58.34525 | 470586.225 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5845528 | 15.90649 | 128294.500 | 99.68 | | ^3Au | 2 | 0.6184476 | 16.82881 | 135733.551 | 99.66 | | ^3Au | 3 | 2.1441481 | 58.34524 | 470586.120 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.9351226666 2 ^1Ag -192.7478279843 3 ^1Ag -192.5349083476 1 ^3Ag -193.0468333254 2 ^3Ag -192.9883116964 3 ^3Ag -192.6580451164 1 ^1B3u -193.5929095267 2 ^1B3u -192.4887653079 3 ^1B3u -191.9779710643 1 ^3B3u -193.6246260904 2 ^3B3u -192.5268976988 3 ^3B3u -191.9997726993 1 ^1B2u -193.5929094973 2 ^1B2u -192.4887653756 3 ^1B2u -191.9779703499 1 ^3B2u -193.6246261320 2 ^3B2u -192.5268978101 3 ^3B2u -191.9997719852 1 ^1B1g -192.9490784442 2 ^1B1g -192.9351226375 3 ^1B1g -192.1988932920 1 ^3B1g -192.9883116964 2 ^3B1g -192.9485795057 3 ^3B1g -192.1988943058 1 ^1B1u -193.5291414702 2 ^1B1u -193.4634898704 3 ^1B1u -192.5846552505 1 ^3B1u -193.5980927208 2 ^3B1u -193.5577504262 3 ^3B1u -192.6556714423 1 ^1B2g -193.4410016064 2 ^1B2g -193.0849701998 3 ^1B2g -192.5190866763 1 ^3B2g -193.4558467020 2 ^3B2g -193.1324023672 3 ^3B2g -192.5346944479 1 ^1B3g -193.4410017417 2 ^1B3g -193.0849700412 3 ^1B3g -192.5190864770 1 ^3B3g -193.4558467049 2 ^3B3g -193.1324021172 3 ^3B3g -192.5346937800 1 ^1Au -193.5291412655 2 ^1Au -193.5257109574 3 ^1Au -191.9981545585 1 ^3Au -193.5577504262 2 ^3Au -193.5238556177 3 ^3Au -191.9981550370 Total SCF energy: -193.8263702746 Total RSTAR energy: -194.1423031867 Total CCSD energy: -194.1476653955 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2021768 | 32.71290 | 263847.318 | 98.07 | | ^1Ag | 2 | 1.2890558 | 35.07699 | 282915.042 | 1.77 | | ^1Ag | 3 | 1.3818798 | 37.60286 | 303287.566 | 79.20 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0921535 | 29.71901 | 239699.976 | 99.73 | | ^3Ag | 2 | 1.1507488 | 31.31347 | 252560.166 | 99.55 | | ^3Ag | 3 | 1.3129735 | 35.72783 | 288164.379 | 0.26 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5505826 | 14.98211 | 120838.910 | 97.75 | | ^1B3u | 2 | 1.4450161 | 39.32089 | 317144.374 | 0.04 | | ^1B3u | 3 | 1.5362444 | 41.80334 | 337166.676 | 0.49 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5189011 | 14.12002 | 113885.629 | 99.36 | | ^3B3u | 2 | 1.4181190 | 38.58898 | 311241.151 | 0.11 | | ^3B3u | 3 | 1.4380876 | 39.13235 | 315623.733 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5505826 | 14.98211 | 120838.911 | 97.75 | | ^1B2u | 2 | 1.4450161 | 39.32089 | 317144.377 | 0.04 | | ^1B2u | 3 | 1.5362442 | 41.80333 | 337166.629 | 0.49 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5189012 | 14.12002 | 113885.655 | 99.36 | | ^3B2u | 2 | 1.4181190 | 38.58898 | 311241.136 | 0.11 | | ^3B2u | 3 | 1.4380874 | 39.13235 | 315623.706 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1896176 | 32.37114 | 261090.873 | 98.12 | | ^1B1g | 2 | 1.2021762 | 32.71288 | 263847.173 | 96.95 | | ^1B1g | 3 | 1.3772227 | 37.47614 | 302265.442 | 0.13 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1507487 | 31.31347 | 252560.153 | 99.55 | | ^3B1g | 2 | 1.1885778 | 32.34285 | 260862.667 | 99.30 | | ^3B1g | 3 | 1.3129735 | 35.72783 | 288164.381 | 0.26 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6107610 | 16.61965 | 134046.554 | 98.62 | | ^1B1u | 2 | 0.6750053 | 18.36783 | 148146.543 | 98.53 | | ^1B1u | 3 | 1.5572870 | 42.37593 | 341784.987 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5413895 | 14.73196 | 118821.251 | 99.68 | | ^3B1u | 2 | 0.5825263 | 15.85135 | 127849.739 | 99.64 | | ^3B1u | 3 | 1.4439393 | 39.29159 | 316908.043 | 13.50 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6976291 | 18.98345 | 153111.893 | 97.76 | | ^1B2g | 2 | 1.0548914 | 28.70506 | 231521.903 | 98.20 | | ^1B2g | 3 | 1.3034374 | 35.46834 | 286071.438 | 0.31 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6837733 | 18.60642 | 150070.883 | 99.41 | | ^3B2g | 2 | 1.0074951 | 27.41534 | 221119.619 | 99.50 | | ^3B2g | 3 | 1.2754875 | 34.70778 | 279937.146 | 0.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6976291 | 18.98345 | 153111.893 | 97.76 | | ^1B3g | 2 | 1.0548914 | 28.70506 | 231521.903 | 98.20 | | ^1B3g | 3 | 1.3034374 | 35.46834 | 286071.438 | 0.31 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6837733 | 18.60642 | 150070.883 | 99.41 | | ^3B3g | 2 | 1.0074951 | 27.41534 | 221119.620 | 99.50 | | ^3B3g | 3 | 1.2754875 | 34.70778 | 279937.146 | 0.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6107610 | 16.61965 | 134046.554 | 98.62 | | ^1Au | 2 | 0.6139410 | 16.70619 | 134744.484 | 98.67 | | ^1Au | 3 | 1.4354757 | 39.06128 | 315050.495 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5825263 | 15.85135 | 127849.739 | 99.64 | | ^3Au | 2 | 0.6161571 | 16.76649 | 135230.856 | 99.60 | | ^3Au | 3 | 1.4031852 | 38.18261 | 307963.557 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.9454885483 2 ^1Ag -192.8586096046 3 ^1Ag -192.7657855556 1 ^3Ag -193.0555119347 2 ^3Ag -192.9969165965 3 ^3Ag -192.8346918643 1 ^1B3u -193.5970828026 2 ^1B3u -192.7026492923 3 ^1B3u -192.6114209677 1 ^3B3u -193.6287642864 2 ^3B3u -192.7295463559 3 ^3B3u -192.7095778410 1 ^1B2u -193.5970827991 2 ^1B2u -192.7026492748 3 ^1B2u -192.6114211829 1 ^3B2u -193.6287641678 2 ^3B2u -192.7295464226 3 ^3B2u -192.7095779658 1 ^1B1g -192.9580478369 2 ^1B1g -192.9454892090 3 ^1B1g -192.7704426941 1 ^3B1g -192.9969166544 2 ^3B1g -192.9590876202 3 ^3B1g -192.8346918536 1 ^1B1u -193.5369043516 2 ^1B1u -193.4726600746 3 ^1B1u -192.5903783953 1 ^3B1u -193.6062759344 2 ^3B1u -193.5651391195 3 ^3B1u -192.7037260941 1 ^1B2g -193.4500362743 2 ^1B2g -193.0927739760 3 ^1B2g -192.8442280079 1 ^3B2g -193.4638921355 2 ^3B2g -193.1401702689 3 ^3B2g -192.8721778963 1 ^1B3g -193.4500362742 2 ^1B3g -193.0927739760 3 ^1B3g -192.8442280053 1 ^3B3g -193.4638921361 2 ^3B3g -193.1401702687 3 ^3B3g -192.8721778959 1 ^1Au -193.5369043515 2 ^1Au -193.5337243493 3 ^1Au -192.7121897038 1 ^3Au -193.5651391195 2 ^3Au -193.5315082728 3 ^3Au -192.7444801703 Total SCF energy: -193.8263702746 Total RSTAR energy: -194.1476653955 Total CC3 energy: -194.1508916824 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.1880828 | 32.32938 | 260754.025 | 0.37 | | ^1Ag | 2 | 1.1959928 | 32.54462 | 262490.076 | 71.42 | | ^1Ag | 3 | 1.1994494 | 32.63868 | 263248.703 | 39.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0915885 | 29.70363 | 239575.974 | 99.65 | | ^3Ag | 2 | 1.1485619 | 31.25396 | 252080.202 | 99.15 | | ^3Ag | 3 | 1.2068865 | 32.84105 | 264880.958 | 2.14 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5547003 | 15.09416 | 121742.649 | 97.47 | | ^1B3u | 2 | 1.3203012 | 35.92722 | 289772.610 | 0.02 | | ^1B3u | 3 | 1.3697734 | 37.27343 | 300630.512 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5233916 | 14.24221 | 114871.167 | 99.27 | | ^3B3u | 2 | 1.2969384 | 35.29149 | 284645.067 | 0.04 | | ^3B3u | 3 | 1.3100002 | 35.64692 | 287511.815 | 0.03 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5547003 | 15.09416 | 121742.646 | 97.47 | | ^1B2u | 2 | 1.3203020 | 35.92724 | 289772.784 | 0.02 | | ^1B2u | 3 | 1.3697728 | 37.27341 | 300630.384 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5233916 | 14.24221 | 114871.167 | 99.27 | | ^3B2u | 2 | 1.2969384 | 35.29149 | 284645.067 | 0.04 | | ^3B2u | 3 | 1.3100002 | 35.64692 | 287511.815 | 0.03 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1868156 | 32.29490 | 260475.918 | 96.28 | | ^1B1g | 2 | 1.1959886 | 32.54451 | 262489.153 | 56.32 | | ^1B1g | 3 | 1.1994464 | 32.63860 | 263248.050 | 25.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1485469 | 31.25355 | 252076.905 | 99.14 | | ^3B1g | 2 | 1.1502537 | 31.29999 | 252451.495 | 0.89 | | ^3B1g | 3 | 1.1845668 | 32.23370 | 259982.355 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6112999 | 16.63432 | 134164.815 | 98.55 | | ^1B1u | 2 | 0.6748026 | 18.36231 | 148102.047 | 98.45 | | ^1B1u | 3 | 1.4906145 | 40.56168 | 327152.059 | 0.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5426108 | 14.76519 | 119089.306 | 99.66 | | ^3B1u | 2 | 0.5833724 | 15.87437 | 128035.447 | 99.62 | | ^3B1u | 3 | 1.2927216 | 35.17674 | 283719.589 | 1.70 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6993521 | 19.03034 | 153490.035 | 97.37 | | ^1B2g | 2 | 1.0545160 | 28.69484 | 231439.517 | 97.47 | | ^1B2g | 3 | 1.1643962 | 31.68483 | 255555.426 | 0.44 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6859691 | 18.66617 | 150552.809 | 99.31 | | ^3B2g | 2 | 1.0075480 | 27.41678 | 221131.220 | 99.37 | | ^3B2g | 3 | 1.1383795 | 30.97688 | 249845.410 | 0.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6993521 | 19.03034 | 153490.035 | 97.37 | | ^1B3g | 2 | 1.0545160 | 28.69484 | 231439.517 | 97.47 | | ^1B3g | 3 | 1.1643962 | 31.68483 | 255555.425 | 0.44 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6859691 | 18.66617 | 150552.809 | 99.31 | | ^3B3g | 2 | 1.0075480 | 27.41678 | 221131.220 | 99.37 | | ^3B3g | 3 | 1.1383795 | 30.97688 | 249845.410 | 0.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6112984 | 16.63428 | 134164.498 | 98.55 | | ^1Au | 2 | 0.6145354 | 16.72236 | 134874.936 | 98.61 | | ^1Au | 3 | 1.2554256 | 34.16187 | 275534.074 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5833684 | 15.87426 | 128034.557 | 99.62 | | ^3Au | 2 | 0.6169130 | 16.78706 | 135396.748 | 99.58 | | ^3Au | 3 | 1.2307658 | 33.49084 | 270121.857 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.9628089164 2 ^1Ag -192.9548988859 3 ^1Ag -192.9514423240 1 ^3Ag -193.0593032150 2 ^3Ag -193.0023297620 3 ^3Ag -192.9440052229 1 ^1B3u -193.5961913526 2 ^1B3u -192.8305905097 3 ^1B3u -192.7811182721 1 ^3B3u -193.6275001303 2 ^3B3u -192.8539533153 3 ^3B3u -192.8408914534 1 ^1B2u -193.5961913656 2 ^1B2u -192.8305897196 3 ^1B2u -192.7811188523 1 ^3B2u -193.6275001302 2 ^3B2u -192.8539533150 3 ^3B2u -192.8408914533 1 ^1B1g -192.9640760632 2 ^1B1g -192.9549030917 3 ^1B1g -192.9514453021 1 ^3B1g -193.0023447825 2 ^3B1g -193.0006380255 3 ^3B1g -192.9663249021 1 ^1B1u -193.5395918013 2 ^1B1u -193.4760890996 3 ^1B1u -192.6602772102 1 ^3B1u -193.6082808732 2 ^3B1u -193.5675192567 3 ^3B1u -192.8581701042 1 ^1B2g -193.4515396183 2 ^1B2g -193.0963756444 3 ^1B2g -192.9864954763 1 ^3B2g -193.4649226052 2 ^3B2g -193.1433437001 3 ^3B2g -193.0125122214 1 ^1B3g -193.4515396183 2 ^1B3g -193.0963756444 3 ^1B3g -192.9864954786 1 ^3B3g -193.4649226052 2 ^3B3g -193.1433437001 3 ^3B3g -193.0125122214 1 ^1Au -193.5395932431 2 ^1Au -193.5363562501 3 ^1Au -192.8954660550 1 ^3Au -193.5675233110 2 ^3Au -193.5339787016 3 ^3Au -192.9201259318 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1559.114 293.772 Date and time (Linux) : Wed Oct 9 10:01:20 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 59 seconds Total wall time used in DALTON: 4 minutes 54 seconds Date and time (Linux) : Wed Oct 9 10:01:20 2019 Host name : nazare070.cluster