************************************************************************ *************** 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 09:36:53 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 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: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.697100 -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 09:36:53 2019 Host name : nazare079.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -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 : 0.023 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -193.826370274606 @ Nuclear repulsion: 73.636363636364 @ Electronic energy: -267.462733910970 @ Final gradient norm: 0.000000552620 Date and time (Linux) : Wed Oct 9 09:36:53 2019 Host name : nazare079.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 09:36:53 2019 Host name : nazare079.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -194.1521404779661566 Iter. 1: Coupled cluster CC2 energy : -194.1520589803563155 Iter. 2: Coupled cluster CC2 energy : -194.1530498474936337 Iter. 3: Coupled cluster CC2 energy : -194.1531420820845710 Iter. 4: Coupled cluster CC2 energy : -194.1531383862366340 Iter. 5: Coupled cluster CC2 energy : -194.1531384882772500 Iter. 6: Coupled cluster CC2 energy : -194.1531385047848630 Iter. 7: Coupled cluster CC2 energy : -194.1531384984316162 CC2 energy converged to within 0.10D-07 is -194.153138498432 Final 2-norm of the CC vector function: 4.80718231D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -193.8263702746 Total MP2 energy: -194.1521404780 Total CC2 energy: -194.1531384984 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2073422924 32.8534549915 2 1.3942736835 37.9401168958 3 1.6068916000 43.7257447110 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.945796206030565 @@ 1 2 -192.758864814924067 @@ 1 3 -192.546246898445304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2642 % Double Excitation Contribution : 0.7358 % ||T1||/||T2|| : 11.6147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.703897 | | 7 7 | 1 1 | 34 | | -0.703897 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | 0.003793 | | 6 1 6 1 | 1 2 1 3 | 32 12 | 508 | 0.005189 | | 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | -0.003793 | | 7 1 7 1 | 1 2 1 3 | 34 12 | 573 | -0.005189 | | 6 2 6 2 | 1 1 1 1 | 32 16 | 512 | -0.005145 | | 6 2 6 2 | 2 1 1 1 | 33 16 | 544 | -0.004944 | | 7 2 7 2 | 2 1 1 1 | 35 16 | 611 | 0.004394 | | 6 3 6 3 | 2 1 1 1 | 33 18 | 546 | -0.004394 | | 7 3 7 3 | 1 1 1 1 | 34 18 | 579 | 0.005145 | | 7 3 7 3 | 2 1 1 1 | 35 18 | 613 | 0.004944 | | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.007131 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.007129 | | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | -0.013434 | | 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | -0.008045 | | 7 6 7 6 | 2 1 1 1 | 35 32 | 627 | 0.005076 | | 7 6 7 6 | 1 2 1 1 | 34 33 | 594 | -0.005076 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | 0.013434 | | 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | 0.008045 | | 6 2 5 1 | 1 1 2 3 | 15 5 | 740 | 0.004366 | | 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | 0.008346 | | 5 2 6 1 | 1 1 1 3 | 17 5 | 771 | 0.005908 | | 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | 0.004512 | | 6 1 5 2 | 1 1 2 1 | 15 7 | 742 | 0.003757 | | 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | -0.008543 | | 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | -0.005083 | | 5 1 6 2 | 3 3 1 1 | 19 9 | 810 | 0.005237 | | 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | 0.008631 | | 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | 0.005019 | | 5 4 6 3 | 3 1 1 1 | 19 12 | 813 | -0.005164 | | 6 6 5 5 | 1 1 2 2 | 15 15 | 750 | -0.005073 | | 6 6 5 5 | 2 1 2 2 | 16 15 | 765 | -0.003445 | | 5 6 6 5 | 1 1 1 2 | 17 15 | 781 | 0.003542 | | 5 6 6 5 | 2 1 1 2 | 18 15 | 798 | 0.004587 | | 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | -0.006205 | | 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | 0.010262 | | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.003446 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.003432 | | 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | -0.005776 | | 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | -0.006593 | | 5 5 6 6 | 3 3 1 1 | 19 19 | 820 | 0.004179 | | 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | 0.006191 | | 7 3 5 1 | 1 1 2 3 | 15 5 | 1016 | -0.004366 | | 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | -0.008346 | | 5 3 7 1 | 1 1 1 3 | 18 5 | 1064 | -0.005907 | | 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | -0.004512 | | 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | -0.008631 | | 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | -0.005019 | | 5 4 7 2 | 3 1 1 1 | 20 7 | 1103 | 0.005164 | | 7 1 5 3 | 1 1 2 1 | 15 8 | 1019 | -0.003757 | | 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | -0.008543 | | 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | -0.005083 | | 5 1 7 3 | 3 3 1 1 | 20 10 | 1106 | 0.005237 | | 7 7 5 5 | 1 1 2 2 | 15 15 | 1026 | 0.005073 | | 7 7 5 5 | 2 1 2 2 | 16 15 | 1041 | 0.003445 | | 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | -0.010262 | | 5 7 7 5 | 1 1 1 2 | 18 15 | 1074 | -0.003541 | | 5 7 7 5 | 2 1 1 2 | 19 15 | 1092 | -0.004587 | | 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | -0.006205 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.003445 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.003432 | | 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | 0.005776 | | 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | -0.006593 | | 5 5 7 7 | 3 3 1 1 | 20 20 | 1116 | -0.004179 | | 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | 0.006191 | | 7 4 6 1 | 1 1 1 2 | 10 2 | 1229 | -0.004612 | | 7 4 6 1 | 1 1 1 3 | 10 3 | 1230 | -0.004960 | | 6 4 7 1 | 1 1 1 2 | 12 2 | 1250 | 0.004612 | | 6 4 7 1 | 1 1 1 3 | 12 3 | 1251 | 0.004960 | | 7 8 6 5 | 1 1 1 2 | 10 9 | 1236 | -0.005745 | | 6 8 7 5 | 1 1 1 2 | 12 9 | 1257 | 0.005745 | | 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | -0.007607 | | 6 5 2 1 | 1 5 1 2 | 19 11 | 1455 | 0.003699 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.006061 | | 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | -0.007197 | | 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | 0.007607 | | 7 5 3 1 | 1 5 1 2 | 21 11 | 1494 | -0.003699 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.006061 | | 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | 0.007197 | | 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | 0.005210 | | 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.004868 | | 2 5 6 1 | 2 2 1 3 | 34 14 | 1848 | -0.004201 | | 2 5 6 1 | 1 3 1 3 | 33 15 | 1816 | -0.003591 | | 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | -0.005210 | | 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | -0.004868 | | 3 5 7 1 | 2 2 1 3 | 36 14 | 1917 | 0.004201 | | 3 5 7 1 | 1 3 1 3 | 35 15 | 1883 | 0.003591 | | 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | -0.014352 | | 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | 0.010519 | | 2 6 6 2 | 1 1 1 1 | 33 19 | 1820 | 0.007804 | | 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | 0.007489 | | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.012162 | | 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | 0.014443 | | 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | 0.014352 | | 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | -0.010520 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.012162 | | 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | -0.014443 | | 3 7 7 3 | 1 1 1 1 | 35 21 | 1889 | -0.007804 | | 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | -0.007489 | | 2 1 6 5 | 1 1 1 2 | 33 28 | 1829 | 0.003888 | | 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | -0.007901 | | 2 1 6 5 | 2 2 1 2 | 34 29 | 1863 | 0.005343 | | 3 1 7 5 | 1 1 1 2 | 35 28 | 1896 | -0.003888 | | 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | 0.007901 | | 3 1 7 5 | 2 2 1 2 | 36 29 | 1932 | -0.005343 | | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.008636 | | 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | -0.012137 | | 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | 0.005699 | | 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | -0.008219 | | 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | 0.008219 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.008635 | | 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | 0.012137 | | 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | -0.005699 | | 5 6 2 1 | 4 1 1 3 | 10 5 | 1989 | -0.003472 | | 8 6 3 1 | 1 1 1 3 | 13 5 | 2022 | 0.003519 | | 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | 0.006474 | | 1 6 6 1 | 3 1 1 3 | 20 5 | 2134 | -0.004054 | | 4 6 7 1 | 1 1 1 2 | 23 3 | 2195 | 0.003921 | | 4 6 7 1 | 1 1 1 3 | 23 5 | 2197 | 0.006857 | | 1 2 6 5 | 2 2 1 2 | 19 17 | 2127 | 0.004308 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.004987 | | 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | -0.006250 | | 8 7 2 1 | 1 1 1 3 | 7 5 | 2241 | -0.003519 | | 5 7 3 1 | 4 1 1 3 | 11 5 | 2275 | -0.003472 | | 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | -0.006474 | | 4 7 6 1 | 1 1 1 2 | 18 3 | 2371 | -0.003921 | | 4 7 6 1 | 1 1 1 3 | 18 5 | 2373 | -0.006857 | | 1 7 7 1 | 3 1 1 3 | 21 5 | 2430 | -0.004054 | | 1 3 7 5 | 2 2 1 2 | 20 17 | 2422 | -0.004308 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.004986 | | 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | -0.006250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.003431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6202 % Double Excitation Contribution : 1.3798 % ||T1||/||T2|| : 8.4542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.213546 | | 5 5 | 1 2 | 26 | | 0.417647 | | 6 6 | 1 1 | 32 | | 0.605901 | | 7 7 | 1 1 | 34 | | 0.605901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | 0.005138 | | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | 0.007890 | | 2 1 2 1 | 1 1 1 3 | 16 11 | 131 | -0.006556 | | 3 1 3 1 | 1 1 1 3 | 18 11 | 164 | -0.006556 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.016668 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.015007 | | 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | -0.007830 | | 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | -0.007830 | | 3 2 3 2 | 1 1 1 1 | 18 16 | 169 | 0.004805 | | 5 2 5 2 | 1 1 2 1 | 26 16 | 341 | -0.011058 | | 6 2 6 2 | 2 1 1 1 | 33 16 | 544 | -0.005175 | | 5 3 5 3 | 1 1 2 1 | 26 18 | 343 | -0.011058 | | 7 3 7 3 | 2 1 1 1 | 35 18 | 613 | -0.005175 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.015445 | | 5 5 5 5 | 2 1 2 2 | 27 26 | 377 | -0.005896 | | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.017246 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.017246 | | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | -0.012861 | | 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | -0.007034 | | 7 6 7 6 | 1 1 1 1 | 34 32 | 593 | -0.020491 | | 7 6 7 6 | 2 1 1 1 | 35 32 | 627 | -0.005526 | | 7 6 7 6 | 1 2 1 1 | 34 33 | 594 | -0.005526 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.012861 | | 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | -0.007034 | | 6 2 5 1 | 1 1 2 3 | 15 5 | 740 | 0.006674 | | 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | 0.010111 | | 5 2 6 1 | 1 1 1 3 | 17 5 | 771 | 0.009896 | | 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | 0.010692 | | 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | -0.010194 | | 5 1 6 2 | 1 1 1 1 | 17 7 | 773 | 0.007441 | | 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | -0.011943 | | 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | 0.010194 | | 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | 0.011943 | | 6 6 5 5 | 1 1 2 2 | 15 15 | 750 | -0.005202 | | 5 6 6 5 | 2 1 1 2 | 18 15 | 798 | 0.006035 | | 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | -0.007853 | | 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | 0.007853 | | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.009647 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.006847 | | 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | -0.010113 | | 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | -0.013064 | | 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | 0.005576 | | 8 5 7 6 | 1 1 1 1 | 23 17 | 900 | 0.013064 | | 8 5 7 6 | 1 3 1 1 | 23 19 | 902 | -0.005576 | | 7 3 5 1 | 1 1 2 3 | 15 5 | 1016 | 0.006674 | | 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | 0.010111 | | 5 3 7 1 | 1 1 1 3 | 18 5 | 1064 | 0.009896 | | 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | 0.010692 | | 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | 0.010194 | | 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | 0.011943 | | 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | 0.010194 | | 5 1 7 3 | 1 1 1 1 | 18 8 | 1067 | 0.007441 | | 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | 0.011943 | | 7 7 5 5 | 1 1 2 2 | 15 15 | 1026 | -0.005202 | | 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | 0.007853 | | 5 7 7 5 | 2 1 1 2 | 19 15 | 1092 | 0.006035 | | 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | 0.007853 | | 5 8 7 6 | 1 1 1 1 | 18 17 | 1076 | 0.013064 | | 5 8 7 6 | 3 1 1 1 | 20 17 | 1113 | -0.005576 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.009649 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.006847 | | 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | -0.010113 | | 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | 0.013064 | | 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | -0.005576 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.008429 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.007633 | | 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | -0.007285 | | 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | -0.007858 | | 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | -0.007285 | | 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | -0.007858 | | 1 5 5 1 | 1 1 2 3 | 28 13 | 1664 | 0.007194 | | 1 5 5 1 | 2 1 2 3 | 29 13 | 1692 | 0.013376 | | 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | 0.006307 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.007966 | | 2 5 6 1 | 2 1 1 3 | 34 13 | 1847 | 0.013119 | | 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.006142 | | 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | 0.006307 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.007966 | | 3 5 7 1 | 2 1 1 3 | 36 13 | 1916 | 0.013119 | | 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | 0.006142 | | 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | -0.013980 | | 7 6 3 2 | 1 1 1 1 | 21 19 | 1502 | -0.022275 | | 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | 0.010906 | | 2 6 6 2 | 1 1 1 1 | 33 19 | 1820 | 0.011829 | | 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | 0.007815 | | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.009921 | | 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | 0.006572 | | 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | -0.013980 | | 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | 0.010906 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.009921 | | 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | 0.006572 | | 3 7 7 3 | 1 1 1 1 | 35 21 | 1889 | 0.011829 | | 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | 0.007815 | | 1 1 5 5 | 1 1 2 2 | 28 28 | 1679 | 0.005059 | | 1 1 5 5 | 2 1 2 2 | 29 28 | 1707 | 0.006401 | | 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | -0.012241 | | 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | -0.012241 | | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.007194 | | 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | -0.014233 | | 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | 0.005150 | | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.006114 | | 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | -0.012238 | | 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | -0.012238 | | 3 2 7 6 | 2 2 1 1 | 36 34 | 1937 | 0.008274 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.007194 | | 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | -0.014233 | | 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | 0.005150 | | 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | 0.007513 | | 1 5 6 2 | 2 1 1 1 | 19 7 | 2117 | 0.004755 | | 1 5 6 2 | 3 1 1 1 | 20 7 | 2136 | -0.004712 | | 4 5 7 2 | 1 1 1 1 | 23 7 | 2199 | 0.004712 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.004924 | | 1 1 6 6 | 3 1 1 1 | 20 18 | 2147 | -0.005025 | | 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | -0.007028 | | 4 1 7 6 | 1 1 1 1 | 23 18 | 2210 | 0.005025 | | 4 1 7 6 | 1 2 1 1 | 23 19 | 2211 | 0.007028 | | 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | 0.007513 | | 4 5 6 3 | 1 1 1 1 | 18 8 | 2376 | 0.004712 | | 1 5 7 3 | 2 1 1 1 | 20 8 | 2413 | 0.004755 | | 1 5 7 3 | 3 1 1 1 | 21 8 | 2433 | 0.004712 | | 1 4 7 6 | 1 1 1 1 | 19 18 | 2404 | 0.005025 | | 1 4 7 6 | 2 1 1 1 | 20 18 | 2423 | 0.007028 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.004924 | | 1 1 7 7 | 3 1 1 1 | 21 19 | 2444 | 0.005025 | | 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | 0.007028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.004699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9646 % Double Excitation Contribution : 3.0354 % ||T1||/||T2|| : 5.6519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.869690 | | 6 6 | 1 1 | 32 | | 0.277197 | | 7 7 | 1 1 | 34 | | 0.277197 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | -0.036068 | | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.060185 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.060185 | | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.049414 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.049415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.034845 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0955634903 29.8117990618 2 1.1541412870 31.4057819944 3 1.4837564920 40.3750679765 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.057575008099946 @@ 1 2 -192.998997211384392 @@ 1 3 -192.669382006480134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7877 % Double Excitation Contribution (+/-): 0.0880 % / 0.1243 % ||T1||/||T2|| : 21.6812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.689885 | | 7 7 | 1 1 | 34 | | 0.689885 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.002696 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | 0.002858 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.002696 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | 0.002858 | | 5 2 5 2 | 1 1 2 1 | 26 16 | (+) 341 | 0.002034 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.006422 | | 6 2 6 2 | 2 1 1 1 | 33 16 | (-) 544 | 0.002725 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002964 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.003232 | | 7 2 7 2 | 2 1 1 1 | 35 16 | (-) 611 | 0.002255 | | 5 3 5 3 | 1 1 2 1 | 26 18 | (+) 343 | 0.002034 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.003232 | | 6 3 6 3 | 2 1 1 1 | 33 18 | (-) 546 | 0.002255 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.006422 | | 7 3 7 3 | 2 1 1 1 | 35 18 | (-) 613 | 0.002725 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002964 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | 0.004485 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.002577 | | 6 5 6 5 | 1 4 1 2 | 32 29 | (+) 525 | 0.001911 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | 0.004485 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.002577 | | 7 5 7 5 | 1 4 1 2 | 34 29 | (+) 590 | -0.001911 | | 6 6 6 6 | 2 1 1 1 | 33 32 | (-) 560 | 0.002582 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.008643 | | 7 6 7 6 | 2 1 1 1 | 35 32 | (+) 627 | -0.002644 | | 7 6 7 6 | 2 1 1 1 | 35 32 | (-) 627 | 0.002446 | | 7 6 7 6 | 1 2 1 1 | 34 33 | (+) 594 | -0.002644 | | 7 6 7 6 | 1 2 1 1 | 34 33 | (-) 594 | -0.002446 | | 7 6 7 6 | 2 2 1 1 | 35 33 | (+) 628 | 0.001904 | | 7 7 7 7 | 2 1 1 1 | 35 34 | (-) 629 | 0.002582 | | 6 2 5 1 | 1 1 2 3 | 15 5 | (-) 740 | -0.001880 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003623 | | 5 2 6 1 | 3 2 1 2 | 19 4 | (+) 805 | 0.001981 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.002675 | | 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.003232 | | 5 2 6 1 | 3 2 1 3 | 19 6 | (+) 807 | -0.002161 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | -0.004223 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (+) 744 | -0.002586 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.003632 | | 5 1 6 2 | 3 3 1 1 | 19 9 | (-) 810 | -0.002357 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (+) 747 | 0.002586 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.003632 | | 5 4 6 3 | 3 1 1 1 | 19 12 | (-) 813 | 0.002357 | | 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | 0.002052 | | 5 6 6 5 | 3 1 1 2 | 19 15 | (-) 816 | -0.003274 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004424 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (+) 898 | 0.001911 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004424 | | 8 5 7 6 | 1 4 1 1 | 23 20 | (+) 903 | -0.002991 | | 7 3 5 1 | 1 1 2 3 | 15 5 | (-) 1016 | -0.001880 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003623 | | 5 3 7 1 | 3 2 1 2 | 20 4 | (+) 1100 | 0.001981 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.002675 | | 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.003232 | | 5 3 7 1 | 3 2 1 3 | 20 6 | (+) 1102 | -0.002161 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (+) 1018 | 0.002586 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.003632 | | 5 4 7 2 | 3 1 1 1 | 20 7 | (-) 1103 | 0.002357 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | -0.004223 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (+) 1021 | 0.002586 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.003632 | | 5 1 7 3 | 3 3 1 1 | 20 10 | (-) 1106 | 0.002357 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (+) 1057 | 0.001911 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004424 | | 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | 0.002052 | | 5 7 7 5 | 3 1 1 2 | 20 15 | (-) 1111 | -0.003274 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004424 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | -0.002874 | | 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002744 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | -0.002874 | | 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002744 | | 6 5 2 1 | 1 3 1 2 | 19 9 | (+) 1453 | -0.002215 | | 6 5 2 1 | 1 3 1 2 | 19 9 | (-) 1453 | 0.003519 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.002716 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.003271 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.003478 | | 6 5 2 1 | 1 3 1 3 | 19 15 | (+) 1459 | 0.002377 | | 7 5 3 1 | 1 3 1 2 | 21 9 | (+) 1492 | -0.002215 | | 7 5 3 1 | 1 3 1 2 | 21 9 | (-) 1492 | 0.003519 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.002716 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.003271 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.003478 | | 7 5 3 1 | 1 3 1 3 | 21 15 | (+) 1498 | 0.002377 | | 2 5 6 1 | 1 3 1 2 | 33 9 | (-) 1810 | -0.002209 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.003210 | | 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.001989 | | 2 5 6 1 | 2 2 1 3 | 34 14 | (-) 1848 | 0.001861 | | 3 5 7 1 | 1 3 1 2 | 35 9 | (-) 1877 | -0.002209 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.003210 | | 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.001989 | | 3 5 7 1 | 2 2 1 3 | 36 14 | (-) 1917 | 0.001861 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.009109 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | 0.004760 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.006156 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.008063 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.005219 | | 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.006713 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | 0.004760 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.005219 | | 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.006713 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.006156 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.008063 | | 2 1 6 5 | 1 2 1 2 | 33 29 | (+) 1830 | -0.003969 | | 2 1 6 5 | 1 2 1 2 | 33 29 | (-) 1830 | 0.003381 | | 2 1 6 5 | 2 2 1 2 | 34 29 | (-) 1863 | -0.002652 | | 3 1 7 5 | 1 2 1 2 | 35 29 | (+) 1897 | -0.003969 | | 3 1 7 5 | 1 2 1 2 | 35 29 | (-) 1897 | 0.003381 | | 3 1 7 5 | 2 2 1 2 | 36 29 | (-) 1932 | -0.002652 | | 2 2 6 6 | 2 1 1 1 | 34 33 | (-) 1867 | -0.003776 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.002374 | | 3 2 7 6 | 2 1 1 1 | 36 33 | (+) 1936 | -0.004198 | | 3 2 7 6 | 2 1 1 1 | 36 33 | (-) 1936 | -0.003436 | | 3 2 7 6 | 1 2 1 1 | 35 34 | (+) 1902 | -0.004198 | | 3 2 7 6 | 1 2 1 1 | 35 34 | (-) 1902 | 0.003436 | | 3 2 7 6 | 2 2 1 1 | 36 34 | (+) 1937 | 0.003808 | | 3 3 7 7 | 2 1 1 1 | 36 35 | (-) 1938 | -0.003776 | | 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002978 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.001862 | | 1 6 6 1 | 3 1 1 3 | 20 5 | (-) 2134 | -0.003046 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.001862 | | 4 6 7 1 | 1 1 1 3 | 23 5 | (-) 2197 | 0.003046 | | 4 1 7 6 | 1 3 1 1 | 23 20 | (+) 2212 | -0.002506 | | 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002978 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.001862 | | 4 7 6 1 | 1 1 1 3 | 18 5 | (-) 2373 | 0.003046 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.001862 | | 1 7 7 1 | 3 1 1 3 | 21 5 | (-) 2430 | 0.003046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199788 Printed all double excitations greater than 0.001843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7356 % Double Excitation Contribution (+/-): 0.0849 % / 0.1794 % ||T1||/||T2|| : 19.4237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.704094 | | 7 7 | 1 1 | 34 | | -0.704094 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.010398 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (-) 1502 | -0.011030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.010283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2326 % Double Excitation Contribution (+/-): 0.2286 % / 0.5389 % ||T1||/||T2|| : 11.3714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.352597 | | 5 5 | 1 2 | 26 | | 0.906229 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.020135 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.028128 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.020135 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.028128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017520 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 5 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 0.5495119035 14.9529795328 2 1.6534845833 44.9936042827 3 2.1642550755 58.8923763878 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -193.603626594980597 @@ 2 2 -192.499653915084764 @@ 2 3 -191.988883422931337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0868 % Double Excitation Contribution : 1.9132 % ||T1||/||T2|| : 7.1602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.989483 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.043667 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.028810 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.064906 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.056952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198078 Printed all double excitations greater than 0.027664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.9936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0363 % Double Excitation Contribution : 1.9637 % ||T1||/||T2|| : 7.0658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.983736 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.045048 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.045424 | | 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.043867 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033668 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035551 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.033508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 58.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2439 % Double Excitation Contribution : 5.7561 % ||T1||/||T2|| : 4.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.963418 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 1 1 3 | 12 11 | 242 | -0.082500 | | 6 1 5 1 | 2 1 1 3 | 14 11 | 244 | -0.071768 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.113948 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.089554 | | 5 1 2 5 | 4 1 1 2 | 10 28 | 1735 | -0.049909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194159 Printed all double excitations greater than 0.047984 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 5 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 0.5178543295 14.0915331250 2 1.6153074815 43.9547524971 3 2.1423872382 58.2973222646 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -193.635284168925153 @@ 2 2 -192.537831016901833 @@ 2 3 -192.010751260253443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3822 % Double Excitation Contribution (+/-): 0.1992 % / 0.4185 % ||T1||/||T2|| : 12.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.994749 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.030298 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025702 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.028036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 43.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4165 % Double Excitation Contribution (+/-): 0.1522 % / 0.4313 % ||T1||/||T2|| : 13.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.984181 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.015755 | | 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.023351 | | 6 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.016935 | | 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.021548 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016470 | | 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.017127 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.016384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 58.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3546 % Double Excitation Contribution (+/-): 0.4390 % / 1.2064 % ||T1||/||T2|| : 7.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.937527 | | 6 5 | 1 2 | 15 | | -0.304519 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 1 1 3 | 12 11 | (-) 242 | 0.038427 | | 6 1 5 1 | 2 1 1 3 | 14 11 | (+) 244 | -0.030541 | | 6 1 5 1 | 2 1 1 3 | 14 11 | (-) 244 | 0.034504 | | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.047942 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.031871 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.036537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025655 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 5 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 0.5495119190 14.9529799569 2 1.6534844750 44.9936013331 3 2.1642555710 58.8923898722 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -193.603626579393932 @@ 3 2 -192.499654023479678 @@ 3 3 -191.988882927387067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0868 % Double Excitation Contribution : 1.9132 % ||T1||/||T2|| : 7.1602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.989483 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.056952 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.028810 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.064907 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.043667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198078 Printed all double excitations greater than 0.027664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.9936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0364 % Double Excitation Contribution : 1.9636 % ||T1||/||T2|| : 7.0658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.983737 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.043868 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.045424 | | 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.045049 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033508 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035550 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.033668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 58.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2461 % Double Excitation Contribution : 5.7539 % ||T1||/||T2|| : 4.0472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.963430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 3 | 1 13 | 277 | -0.071767 | | 3 1 1 1 | 1 3 2 3 | 3 13 | 279 | -0.082500 | | 7 1 1 5 | 2 3 1 2 | 2 30 | 1773 | -0.049907 | | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.089575 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.113839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194161 Printed all double excitations greater than 0.047974 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 5 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 0.5178542568 14.0915311474 2 1.6153075275 43.9547537473 3 2.1423856201 58.2972782343 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -193.635284241600885 @@ 3 2 -192.537830970960101 @@ 3 3 -192.010752878338138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3822 % Double Excitation Contribution (+/-): 0.1992 % / 0.4185 % ||T1||/||T2|| : 12.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.994749 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.028036 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.030298 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 43.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4165 % Double Excitation Contribution (+/-): 0.1522 % / 0.4313 % ||T1||/||T2|| : 13.0532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.984182 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | (+) 172 | -0.016935 | | 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.021548 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.015756 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.023351 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016384 | | 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.017127 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.016470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 58.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3532 % Double Excitation Contribution (+/-): 0.4389 % / 1.2079 % ||T1||/||T2|| : 7.7281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.937522 | | 7 5 | 1 2 | 15 | | 0.304517 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 3 | 1 13 | (+) 277 | 0.030541 | | 3 1 1 1 | 1 3 1 3 | 1 13 | (-) 277 | -0.034504 | | 3 1 1 1 | 1 3 2 3 | 3 13 | (-) 279 | -0.038428 | | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.036561 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.048072 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.031865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025666 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.421 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1934578549 32.4756402286 2 1.2073422626 32.8534541809 3 1.9434097902 52.8828704777 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.959680643514048 @@ 4 2 -192.945796235816402 @@ 4 3 -192.209728708261053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1940 % Double Excitation Contribution : 0.8060 % ||T1||/||T2|| : 11.0935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.703178 | | 7 6 | 1 1 | 10 | | 0.703178 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | -0.004679 | | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.008289 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005927 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004496 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.008620 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.003752 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.008620 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005054 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005054 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005208 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005208 | | 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | 0.004679 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.008289 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.003752 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008620 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008620 | | 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | 0.004566 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010233 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.010233 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.005927 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.004496 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005054 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005054 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.005208 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.005208 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.010233 | | 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | -0.004566 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.010233 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006572 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.004500 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.006572 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006189 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.004500 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.006572 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006572 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.006189 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.006189 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.006189 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.004599 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.004599 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.004941 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.004941 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.005727 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.003761 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.005159 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.004941 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.007078 | | 4 5 1 5 | 1 4 2 2 | 2 29 | 895 | -0.004266 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.004599 | | 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | -0.005078 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.005850 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.004350 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005727 | | 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.006523 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.003761 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.005159 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.011946 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.004941 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004599 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.011946 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.005727 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.004350 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.011946 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.011946 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.007078 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.005727 | | 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | 0.005078 | | 8 7 5 7 | 1 1 2 1 | 9 34 | 967 | 0.004266 | | 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.006523 | | 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.005850 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006424 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.003905 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.003905 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.006833 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.006833 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006424 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.004289 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.003905 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.006833 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.003905 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.006833 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.004289 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006214 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.006214 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.006214 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.006214 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1632 | 0.003659 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.010599 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.010422 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.006019 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.007132 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.012718 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.003689 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.010422 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.007524 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.012718 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.010599 | | 4 5 5 1 | 1 3 2 3 | 9 15 | 1704 | -0.003659 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.011895 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.012718 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.006019 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.007524 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.012718 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.011895 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.003689 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.007132 | | 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | 0.003863 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.007561 | | 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | -0.005150 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005047 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009223 | | 7 1 2 5 | 1 3 1 2 | 4 30 | 1894 | -0.003854 | | 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | 0.005123 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.010667 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.006534 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009103 | | 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | 0.005123 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.004678 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005047 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.006534 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.010294 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004190 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.004678 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005325 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.010667 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.009223 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.010294 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.006534 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009103 | | 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | -0.003863 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.007561 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.006534 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004190 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.005325 | | 4 3 5 7 | 1 1 2 1 | 9 35 | 1964 | 0.003854 | | 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | 0.005150 | | 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | -0.005123 | | 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | -0.005123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.003591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1360 % Double Excitation Contribution : 0.8640 % ||T1||/||T2|| : 10.7120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.703443 | | 7 6 | 1 1 | 10 | | 0.703443 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | 0.004363 | | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.008341 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005908 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004509 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008538 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.003754 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008625 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005079 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005015 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005234 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005161 | | 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | 0.004363 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.008341 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.003754 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008625 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008538 | | 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | -0.010140 | | 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | 0.004583 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010256 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.006201 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.005908 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004509 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005015 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005079 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005161 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.005234 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.006201 | | 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | 0.004583 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010256 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006589 | | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.006885 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.005771 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006187 | | 5 5 7 6 | 6 1 1 1 | 23 17 | 391 | 0.005166 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005771 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006589 | | 5 5 7 6 | 1 3 1 1 | 18 19 | 432 | -0.004316 | | 5 5 7 6 | 2 4 1 1 | 19 20 | 456 | 0.008354 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.006187 | | 5 5 7 6 | 3 5 1 1 | 20 21 | 480 | 0.005194 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.003790 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.005185 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.004957 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.007125 | | 4 5 1 5 | 1 4 2 2 | 2 29 | 895 | -0.004212 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004609 | | 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | -0.005119 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.006036 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.004636 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005742 | | 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.007076 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.003790 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.005185 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.016380 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.004957 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004609 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.010477 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.004636 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.010477 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.016380 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.007125 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005742 | | 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | -0.005119 | | 8 7 5 7 | 1 1 2 1 | 9 34 | 967 | -0.004212 | | 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | -0.007076 | | 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | -0.006036 | | 7 6 1 1 | 1 1 3 3 | 5 5 | 1081 | -0.005914 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006471 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.003919 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.006853 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.004052 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006471 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.004305 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.004052 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.003919 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006853 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.004305 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.009972 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006245 | | 1 1 7 6 | 5 1 1 1 | 23 18 | 1398 | 0.005334 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.006245 | | 1 1 7 6 | 2 4 1 1 | 20 21 | 1464 | 0.005320 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.009882 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.010513 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.006057 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.007193 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.012797 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.010513 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007602 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.015889 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009882 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012037 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.015889 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.006057 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.007602 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.012797 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.012037 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.007193 | | 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | 0.003888 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.007896 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005206 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009009 | | 7 1 2 5 | 1 3 1 2 | 4 30 | 1894 | -0.003911 | | 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | 0.005117 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.010939 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.006576 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009418 | | 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | 0.006274 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.004864 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005206 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010668 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.010923 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004198 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.004864 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005340 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.010939 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.009009 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010923 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.006576 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009418 | | 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.003888 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.007896 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010668 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004198 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005340 | | 4 3 5 7 | 1 1 2 1 | 9 35 | 1964 | -0.003911 | | 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.006274 | | 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.005117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.003718 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 | 12 | | 0.005255 | | 7 6 | 1 1 | 10 | | 0.005255 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 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: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 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 1.1541412870 31.4057819944 2 1.1937908440 32.4847013221 3 1.9434087799 52.8828429877 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.998997211384392 @@ 4 2 -192.959347654442041 @@ 4 3 -192.209729718500682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7356 % Double Excitation Contribution (+/-): 0.0849 % / 0.1794 % ||T1||/||T2|| : 19.4237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.704094 | | 7 6 | 1 1 | 10 | | 0.704094 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 15 5 | (-) 107 | 0.002346 | | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004109 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.004204 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.002655 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002249 | | 5 2 7 1 | 2 2 1 2 | 19 4 | (+) 88 | 0.002111 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.003360 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (+) 134 | -0.002136 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003118 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004241 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004494 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003105 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004218 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002496 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002515 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002596 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.002603 | | 3 6 1 5 | 1 1 3 2 | 5 15 | (-) 327 | -0.002346 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004109 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004494 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003105 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004218 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.003118 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004241 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.003061 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.003744 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003064 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002405 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005045 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004204 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.002655 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002249 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.003360 | | 3 5 1 6 | 2 4 2 1 | 4 20 | (+) 441 | 0.002111 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (+) 443 | -0.002136 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002515 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002496 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002603 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002596 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002405 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005045 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003061 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.003744 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003064 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.002219 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002952 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003262 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.002219 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003262 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003085 | | 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | -0.003030 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003085 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004648 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005341 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005341 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004648 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002359 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.002558 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002453 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.003497 | | 4 5 1 5 | 1 4 2 2 | 2 29 | (-) 895 | 0.002116 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002290 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003330 | | 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | 0.002568 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 911 | 0.002642 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.002079 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005301 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (+) 873 | 0.002229 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002850 | | 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | 0.003163 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002359 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.002558 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.006526 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.006643 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002453 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002290 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.003755 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.006526 | | 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | 0.002686 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.002079 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005301 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.003755 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.006643 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.003497 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003330 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (+) 943 | -0.002229 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002850 | | 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | 0.002568 | | 8 7 5 7 | 1 1 2 1 | 9 34 | (-) 967 | 0.002116 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | -0.002686 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | 0.003163 | | 6 7 7 7 | 1 2 1 1 | 12 35 | (-) 983 | 0.002642 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003194 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003355 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003194 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002139 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003355 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002139 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003076 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002797 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003076 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005178 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005127 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.002969 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.003637 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.003508 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004740 | | 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002641 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.005127 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.002306 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003709 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006290 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005178 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006263 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006290 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.002969 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | -0.002306 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.003709 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004740 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006263 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.003637 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.003508 | | 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002641 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004572 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003522 | | 8 1 1 5 | 1 3 2 2 | 2 30 | (-) 1892 | 0.002510 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002407 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004353 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002942 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005396 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004142 | | 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002542 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.002199 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002407 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003166 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004085 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.004943 | | 3 1 6 5 | 1 2 1 2 | 10 29 | (-) 1887 | 0.002076 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.002199 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002628 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005396 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004353 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.004943 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004142 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004572 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003522 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003166 | | 7 3 2 7 | 1 1 1 1 | 4 35 | (-) 1959 | 0.002076 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002628 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002942 | | 3 3 6 7 | 2 1 1 1 | 11 35 | (-) 1966 | 0.002510 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004085 | | 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.002057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7029 % Double Excitation Contribution (+/-): 0.0901 % / 0.2070 % ||T1||/||T2|| : 18.3183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.705033 | | 7 6 | 1 1 | 10 | | -0.705033 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004173 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004397 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002752 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002268 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.003549 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003148 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004277 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004583 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003148 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004277 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002502 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002502 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.002579 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002579 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.004173 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004583 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.003148 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004277 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | -0.003148 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004277 | | 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | -0.005072 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.003134 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003796 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003101 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | -0.002259 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003101 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004397 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.002752 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002268 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.003549 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002502 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002502 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002579 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002579 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002259 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003101 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003134 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.003796 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003101 | | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.003385 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (+) 431 | -0.004512 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.002883 | | 5 5 7 6 | 6 1 1 1 | 23 17 | (-) 391 | 0.002598 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.002883 | | 5 5 7 6 | 1 4 1 1 | 18 20 | (+) 455 | -0.002706 | | 5 5 7 6 | 2 4 1 1 | 19 20 | (-) 456 | -0.004182 | | 5 5 7 6 | 3 5 1 1 | 20 21 | (-) 480 | -0.002598 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 596 | 0.002306 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 701 | -0.002369 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 598 | -0.002306 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005032 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005135 | | 7 1 6 1 | 2 3 1 2 | 11 8 | (-) 631 | 0.002477 | | 6 1 7 1 | 2 3 1 2 | 13 8 | (-) 633 | -0.002477 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005135 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005032 | | 7 3 6 3 | 1 2 1 1 | 10 19 | (+) 773 | 0.002369 | | 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | -0.002871 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002391 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.002586 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002477 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.003548 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002306 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003371 | | 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | -0.002593 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 911 | -0.002748 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.002298 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.005420 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (+) 873 | -0.002259 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002871 | | 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.003455 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002391 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.002586 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.006804 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.008933 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002477 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.002306 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.003048 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.006804 | | 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | 0.002871 | | 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | -0.002944 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.002298 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005420 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.003048 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.008933 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.003548 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003371 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (+) 943 | -0.002259 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002871 | | 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | 0.002593 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | -0.002944 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | 0.003455 | | 6 7 7 7 | 1 2 1 1 | 12 35 | (-) 983 | 0.002748 | | 7 6 1 1 | 1 1 3 3 | 5 5 | (-) 1081 | -0.002958 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | 0.003238 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003238 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.004938 | | 1 1 7 6 | 5 1 1 1 | 23 18 | (-) 1398 | 0.002659 | | 1 1 7 6 | 2 4 1 1 | 20 21 | (-) 1464 | -0.002659 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.004885 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005228 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.003018 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.003706 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.003578 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004830 | | 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | -0.002697 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005228 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.002355 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003775 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.007932 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004885 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006401 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007932 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003018 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002355 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003775 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004830 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.006401 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.003706 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.003578 | | 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002697 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004833 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.003807 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002538 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | 0.004363 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | -0.003014 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005642 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004399 | | 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | 0.003143 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.002354 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002538 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005274 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.004804 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005352 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.002354 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | 0.002669 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005642 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004363 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005352 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004399 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004833 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003807 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.005274 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002669 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.003014 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004804 | | 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.003143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199703 Printed all double excitations greater than 0.002180 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 | 6 | | -0.003526 | | 3 2 | 1 1 | 4 | | 0.003526 | | 6 7 | 1 1 | 12 | | -0.010241 | | 7 6 | 1 1 | 10 | | 0.010241 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.999881 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003080 Printed all double excitations greater than 0.199976 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6133044843 16.6888639598 2 0.6788121564 18.4714183934 3 1.5575098910 42.3820000561 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -193.539834014136858 @@ 5 2 -193.474326342060124 @@ 5 3 -192.595628607382650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9713 % Double Excitation Contribution : 1.0287 % ||T1||/||T2|| : 9.8087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.703291 | | 3 7 | 1 1 | 35 | | 0.703291 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.020759 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.032817 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.020759 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.032817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020285 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 : 98.8750 % Double Excitation Contribution : 1.1250 % ||T1||/||T2|| : 9.3751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.701779 | | 3 7 | 1 1 | 35 | | 0.701779 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.025355 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.033589 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.025355 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.033589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1816 % Double Excitation Contribution : 2.8184 % ||T1||/||T2|| : 5.8720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.318182 | | 5 1 | 1 3 | 13 | | 0.930872 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.058783 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.063328 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.063328 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.039118 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.034292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197161 Printed all double excitations greater than 0.033576 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5443088009 14.8113959106 2 0.5846844037 15.9100719500 3 1.4865687302 40.4515928716 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -193.608829697516967 @@ 5 2 -193.568454094755879 @@ 5 3 -192.666569768247200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7145 % Double Excitation Contribution (+/-): 0.0903 % / 0.1952 % ||T1||/||T2|| : 18.6883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.703982 | | 3 7 | 1 1 | 35 | | 0.703982 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012038 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.012038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199714 Printed all double excitations greater than 0.010687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6836 % Double Excitation Contribution (+/-): 0.0895 % / 0.2269 % ||T1||/||T2|| : 17.7502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.705594 | | 3 7 | 1 1 | 35 | | -0.705594 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.012291 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012312 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.012291 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.012312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199683 Printed all double excitations greater than 0.011250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2350 % Double Excitation Contribution (+/-): 0.2647 % / 0.5003 % ||T1||/||T2|| : 11.3897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.410667 | | 5 1 | 1 3 | 13 | | 0.894834 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.025171 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.029071 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.025171 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.029071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017492 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 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 0.7013719490 19.0853015773 2 1.0575239935 28.7766916984 3 1.6224498082 44.1491050911 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -193.451766549471159 @@ 6 2 -193.095614504932740 @@ 6 3 -192.530688690276776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4206 % Double Excitation Contribution : 1.5794 % ||T1||/||T2|| : 7.8941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.989608 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.025349 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.027591 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.057591 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.047865 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.030551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7859 % Double Excitation Contribution : 1.2141 % ||T1||/||T2|| : 9.0202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.990521 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.031061 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.024230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5696 % Double Excitation Contribution : 2.4304 % ||T1||/||T2|| : 6.3361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | 0.982402 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 1 3 1 1 | 1 19 | 649 | 0.045950 | | 5 5 1 6 | 2 6 2 1 | 8 22 | 764 | 0.033244 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.039980 | | 5 8 1 7 | 6 1 3 1 | 18 23 | 810 | 0.033460 | | 6 5 1 5 | 1 6 3 1 | 5 25 | 1385 | -0.039901 | | 5 5 2 5 | 2 5 1 1 | 8 24 | 1365 | 0.033385 | | 5 5 2 5 | 1 6 1 1 | 7 25 | 1387 | -0.037891 | | 3 5 6 7 | 2 4 1 1 | 11 21 | 2203 | 0.039290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031179 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 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 0.6865165332 18.6810651502 2 1.0101598082 27.4878466543 3 1.6068530518 43.7246957602 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -193.466621965275323 @@ 6 2 -193.142978690234372 @@ 6 3 -192.546285446677530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5242 % Double Excitation Contribution (+/-): 0.1345 % / 0.3413 % ||T1||/||T2|| : 14.4625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.996311 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.025219 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.020592 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.023939 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.015299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6120 % Double Excitation Contribution (+/-): 0.1266 % / 0.2614 % ||T1||/||T2|| : 16.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.991008 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.014297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3377 % Double Excitation Contribution (+/-): 0.1239 % / 0.5385 % ||T1||/||T2|| : 12.2466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | 0.983690 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 2 6 2 1 | 8 22 | (-) 764 | 0.016430 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.019789 | | 5 8 1 7 | 6 1 3 1 | 18 23 | (-) 810 | 0.016490 | | 6 5 1 5 | 1 6 3 1 | 5 25 | (-) 1385 | 0.020336 | | 5 5 2 5 | 2 5 1 1 | 8 24 | (-) 1365 | -0.016280 | | 5 5 2 5 | 1 6 1 1 | 7 25 | (-) 1387 | 0.018841 | | 3 5 6 7 | 2 4 1 1 | 11 21 | (-) 2203 | -0.018966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016277 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no.823 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7013717978 19.0852974635 2 1.0575240758 28.7766939383 3 1.6224496221 44.1491000273 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -193.451766700647028 @@ 7 2 -193.095614422615057 @@ 7 3 -192.530688876368941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4206 % Double Excitation Contribution : 1.5794 % ||T1||/||T2|| : 7.8941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.989608 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.027589 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.025349 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.030551 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.047866 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.057591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7859 % Double Excitation Contribution : 1.2141 % ||T1||/||T2|| : 9.0202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.990521 | +-----------------------------------------------------------------------------+ | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.024230 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.031060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5699 % Double Excitation Contribution : 2.4301 % ||T1||/||T2|| : 6.3365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | -0.982402 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 2 1 1 | 1 19 | 649 | -0.045951 | | 5 5 1 7 | 2 5 2 1 | 8 22 | 764 | -0.033460 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.039977 | | 5 5 1 7 | 6 6 3 1 | 18 23 | 810 | -0.033244 | | 7 5 1 5 | 1 6 3 1 | 5 25 | 1684 | 0.037891 | | 8 5 2 5 | 1 6 1 1 | 7 25 | 1686 | 0.039900 | | 5 5 3 5 | 1 5 1 1 | 8 24 | 1664 | -0.033386 | | 8 5 1 6 | 1 2 3 1 | 3 18 | 2156 | -0.039259 | +=============================================================================+ 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.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 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 0.6865165443 18.6810654542 2 1.0101600047 27.4878520003 3 1.6068539859 43.7247211794 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -193.466621954102607 @@ 7 2 -193.142978493772461 @@ 7 3 -192.546284512538620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5242 % Double Excitation Contribution (+/-): 0.1345 % / 0.3413 % ||T1||/||T2|| : 14.4625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.996311 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.020592 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.015299 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.023939 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.025219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6120 % Double Excitation Contribution (+/-): 0.1266 % / 0.2614 % ||T1||/||T2|| : 16.0232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.991008 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.014296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3377 % Double Excitation Contribution (+/-): 0.1239 % / 0.5385 % ||T1||/||T2|| : 12.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | 0.983690 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 5 2 1 | 8 22 | (-) 764 | 0.016491 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.019796 | | 5 5 1 7 | 6 6 3 1 | 18 23 | (-) 810 | 0.016431 | | 7 5 1 5 | 1 6 3 1 | 5 25 | (-) 1684 | 0.018840 | | 8 5 2 5 | 1 6 1 1 | 7 25 | (-) 1686 | 0.020335 | | 5 5 3 5 | 1 5 1 1 | 8 24 | (-) 1664 | -0.016277 | | 8 5 1 6 | 1 2 3 1 | 3 18 | (-) 2156 | -0.018962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016277 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.890 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6133046779 16.6888692279 2 0.6167542773 16.7827376029 3 2.1441486318 58.3452522234 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -193.539833820537723 @@ 8 2 -193.536384221124479 @@ 8 3 -192.008989866622045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9713 % Double Excitation Contribution : 1.0287 % ||T1||/||T2|| : 9.8089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.703292 | | 3 6 | 1 1 | 10 | | 0.703290 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.028091 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.025482 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.025482 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.028091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9972 % Double Excitation Contribution : 1.0028 % ||T1||/||T2|| : 9.9357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.703339 | | 3 6 | 1 1 | 10 | | 0.703350 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.028118 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.023601 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.023601 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.028118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020028 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 | 12 | | -0.001080 | | 3 6 | 1 1 | 10 | | 0.001080 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.707069 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.707143 | +=============================================================================+ 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: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.890 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5846844037 15.9100719500 2 0.6185390021 16.8313024354 3 2.1441481523 58.3452391753 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -193.568454094755879 @@ 8 2 -193.534599496317867 @@ 8 3 -192.008990346130958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6836 % Double Excitation Contribution (+/-): 0.0895 % / 0.2269 % ||T1||/||T2|| : 17.7502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705594 | | 3 6 | 1 1 | 10 | | 0.705594 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012947 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.011655 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.011655 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.012947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199683 Printed all double excitations greater than 0.011250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6608 % Double Excitation Contribution (+/-): 0.0944 % / 0.2448 % ||T1||/||T2|| : 17.1406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705700 | | 3 6 | 1 1 | 10 | | -0.705700 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013162 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.012805 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.012805 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199660 Printed all double excitations greater than 0.011648 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 | 12 | | -0.001020 | | 3 6 | 1 1 | 10 | | 0.001020 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 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 : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -194.1531384984316162 Iter. 1: Coupled cluster CCSD energy : -194.1547129546968051 Iter. 2: Coupled cluster CCSD energy : -194.1579864075672504 Iter. 3: Coupled cluster CCSD energy : -194.1578952000915592 Iter. 4: Coupled cluster CCSD energy : -194.1578858889022570 Iter. 5: Coupled cluster CCSD energy : -194.1578803478288648 Iter. 6: Coupled cluster CCSD energy : -194.1578786572216870 Iter. 7: Coupled cluster CCSD energy : -194.1578786459411958 Iter. 8: Coupled cluster CCSD energy : -194.1578786166572854 Iter. 9: Coupled cluster CCSD energy : -194.1578786150349742 CCSD energy converged to within 0.10D-07 is -194.157878615035 Final 2-norm of the CC vector function: 9.52132391D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -193.8263702746 Total RSTAR energy: -194.1531384984 Total CCSD energy: -194.1578786150 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2023392684 32.7173157836 2 1.2901866014 35.1077633137 3 1.3821751249 37.6108983678 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.955539346620014 @@ 1 2 -192.867692013616391 @@ 1 3 -192.775703490182678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0777 % Double Excitation Contribution : 1.9223 % ||T1||/||T2|| : 7.1429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.699551 | | 7 7 | 1 1 | 34 | | -0.699551 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.069464 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.069464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198068 Printed all double excitations greater than 0.027729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8029 % Double Excitation Contribution : 98.1971 % ||T1||/||T2|| : 0.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.052670 | | 6 6 | 1 1 | 32 | | -0.084519 | | 7 7 | 1 1 | 34 | | -0.084519 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.403712 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.403712 | | 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.780156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.026854 Printed all double excitations greater than 0.198189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4066 % Double Excitation Contribution : 19.5934 % ||T1||/||T2|| : 2.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.191495 | | 5 5 | 1 2 | 26 | | 0.443058 | | 6 6 | 1 1 | 32 | | 0.523816 | | 7 7 | 1 1 | 34 | | 0.523815 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.256240 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.256252 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.110921 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.110925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.179339 Printed all double excitations greater than 0.088529 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0921885563 29.7199624355 2 1.1508714364 31.3168048323 3 1.3141778242 35.7605976938 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.065690058725465 @@ 1 2 -193.007007178628669 @@ 1 3 -192.843700790860908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7305 % Double Excitation Contribution (+/-): 0.1286 % / 0.1409 % ||T1||/||T2|| : 19.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.689679 | | 7 7 | 1 1 | 34 | | 0.689679 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.018863 | +=============================================================================+ 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 : 31.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5554 % Double Excitation Contribution (+/-): 0.0885 % / 0.3561 % ||T1||/||T2|| : 14.9638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.703347 | | 7 7 | 1 1 | 34 | | -0.703347 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.033685 | | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | -0.016188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199555 Printed all double excitations greater than 0.013336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2503 % Double Excitation Contribution (+/-): 0.0043 % / 99.7453 % ||T1||/||T2|| : 0.0501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.014498 | | 3 3 | 1 1 | 18 | | -0.014498 | | 6 6 | 1 1 | 32 | | 0.032209 | | 7 7 | 1 1 | 34 | | -0.032209 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.990758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.010006 Printed all double excitations greater than 0.199750 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5507210260 14.9858814297 2 1.4461658860 39.3521755544 3 1.4961880072 40.7133467156 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -193.607157589082760 @@ 2 2 -192.711712729068211 @@ 2 3 -192.661690607786909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7538 % Double Excitation Contribution : 2.2462 % ||T1||/||T2|| : 6.5969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.987736 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.049732 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.031134 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.071194 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.054897 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.035231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0397 % Double Excitation Contribution : 99.9603 % ||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 | 7 | | -0.011687 | | 2 1 | 1 3 | 5 | | 0.009363 | | 5 6 | 1 1 | 17 | | 0.012213 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.686744 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.689676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.003984 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution : 99.9999 % ||T1||/||T2|| : 0.0008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.489659 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | 0.489661 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.489662 | | 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | 0.489659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5190957178 14.1253130191 2 1.4192601640 38.6200336169 3 1.4392752667 39.1646722658 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -193.638782897223450 @@ 2 2 -192.738618451018709 @@ 2 3 -192.718603348346420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3564 % Double Excitation Contribution (+/-): 0.1689 % / 0.4747 % ||T1||/||T2|| : 12.4250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.994536 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.032093 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.022672 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.028120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1103 % Double Excitation Contribution (+/-): 32.2796 % / 67.6100 % ||T1||/||T2|| : 0.0332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.026488 | | 2 1 | 1 3 | 5 | | 0.017911 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.607347 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.560234 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.502497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.006643 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0204 % Double Excitation Contribution (+/-): 28.2034 % / 71.7761 % ||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 | 7 | | -0.006863 | | 1 2 | 2 1 | 8 | | 0.003358 | | 2 1 | 1 3 | 5 | | -0.003737 | | 5 6 | 1 1 | 17 | | -0.009736 | | 5 6 | 2 1 | 18 | | -0.005773 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.521609 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.527739 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.633059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.002860 Printed all double excitations greater than 0.199980 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5507210479 14.9858820265 2 1.4461659150 39.3521763448 3 1.5373247290 41.8327338575 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -193.607157567149329 @@ 3 2 -192.711712700020342 @@ 3 3 -192.620553885990461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7538 % Double Excitation Contribution : 2.2462 % ||T1||/||T2|| : 6.5969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.987736 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.054897 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.031134 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.071195 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.049733 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.035231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0397 % Double Excitation Contribution : 99.9603 % ||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 | 8 | | -0.011688 | | 3 1 | 1 3 | 5 | | 0.009365 | | 5 7 | 1 1 | 18 | | 0.012213 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.686752 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.689669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.003984 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.8327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4896 % Double Excitation Contribution : 99.5104 % ||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 | 8 | | -0.033586 | | 3 1 | 1 3 | 5 | | 0.044347 | | 5 7 | 1 1 | 18 | | 0.038961 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.445064 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.716665 | | 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.449456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.013994 Printed all double excitations greater than 0.199510 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5190957172 14.1253130032 2 1.4192601620 38.6200335631 3 1.4392752659 39.1646722432 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -193.638782897809307 @@ 3 2 -192.738618452997287 @@ 3 3 -192.718603349175652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3564 % Double Excitation Contribution (+/-): 0.1689 % / 0.4747 % ||T1||/||T2|| : 12.4250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.994536 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.028120 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.032093 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.022672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1103 % Double Excitation Contribution (+/-): 32.2796 % / 67.6101 % ||T1||/||T2|| : 0.0332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.026488 | | 3 1 | 1 3 | 5 | | -0.017911 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.607417 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.560234 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.502427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.006643 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0204 % Double Excitation Contribution (+/-): 28.2034 % / 71.7761 % ||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 | 8 | | 0.006862 | | 1 3 | 2 1 | 9 | | -0.003358 | | 3 1 | 1 3 | 5 | | 0.003737 | | 5 7 | 1 1 | 18 | | 0.009736 | | 5 7 | 2 1 | 19 | | 0.005773 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.527833 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.521609 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.632964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.002860 Printed all double excitations greater than 0.199980 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1898454824 32.3773425732 2 1.2023386974 32.7173002450 3 1.3785386372 37.5119445058 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.968033132593973 @@ 4 2 -192.955539917651578 @@ 4 3 -192.779339977811588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1247 % Double Excitation Contribution : 1.8753 % ||T1||/||T2|| : 7.2336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.699245 | | 7 6 | 1 1 | 10 | | 0.699245 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.047542 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.047542 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.047542 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.047542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198116 Printed all double excitations greater than 0.027388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9691 % Double Excitation Contribution : 3.0309 % ||T1||/||T2|| : 5.6562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.695586 | | 7 6 | 1 1 | 10 | | 0.695586 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.059780 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.078364 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.059780 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.078364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196946 Printed all double excitations greater than 0.034819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1369 % Double Excitation Contribution : 99.8631 % ||T1||/||T2|| : 0.0370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.025701 | | 7 6 | 1 1 | 10 | | -0.025701 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.861910 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.345243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.007401 Printed all double excitations greater than 0.199863 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1508714364 31.3168048323 2 1.1886327993 32.3443437852 3 1.3141778242 35.7605976938 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.007007178628669 @@ 4 2 -192.969245815775110 @@ 4 3 -192.843700790860908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5554 % Double Excitation Contribution (+/-): 0.0885 % / 0.3561 % ||T1||/||T2|| : 14.9638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.703347 | | 7 6 | 1 1 | 10 | | 0.703347 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.024937 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.024937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199555 Printed all double excitations greater than 0.013336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2998 % Double Excitation Contribution (+/-): 0.0967 % / 0.6035 % ||T1||/||T2|| : 11.9089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.703494 | | 7 6 | 1 1 | 10 | | -0.703494 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.039117 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.039117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2503 % Double Excitation Contribution (+/-): 0.0043 % / 99.7453 % ||T1||/||T2|| : 0.0501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.014498 | | 3 2 | 1 1 | 4 | | 0.014498 | | 6 7 | 1 1 | 12 | | 0.032209 | | 7 6 | 1 1 | 10 | | 0.032209 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.513728 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.477031 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.513728 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.477031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.010006 Printed all double excitations greater than 0.199750 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6108848311 16.6230218473 2 0.6750057000 18.3678394477 3 1.5572776550 42.3756805909 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -193.546993783929338 @@ 5 2 -193.482872914995312 @@ 5 3 -192.600600960068164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6231 % Double Excitation Contribution : 1.3769 % ||T1||/||T2|| : 8.4633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.702037 | | 3 7 | 1 1 | 35 | | 0.702037 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.044388 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.044388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023468 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 : 98.5339 % Double Excitation Contribution : 1.4661 % ||T1||/||T2|| : 8.1980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.700547 | | 3 7 | 1 1 | 35 | | 0.700547 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.027504 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.043393 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.027504 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.043393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2003 % Double Excitation Contribution : 3.7997 % ||T1||/||T2|| : 5.0317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.345561 | | 5 1 | 1 3 | 13 | | 0.915598 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.060315 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.062143 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.062143 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.040529 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.039955 | | 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | 0.046944 | | 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | 0.046944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038986 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5414477985 14.7335440754 2 0.5826353740 15.8543150167 3 1.4450514466 39.3218501168 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -193.616430816506210 @@ 5 2 -193.575243241018939 @@ 5 3 -192.712827168428220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6759 % Double Excitation Contribution (+/-): 0.0888 % / 0.2353 % ||T1||/||T2|| : 17.5376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.703834 | | 3 7 | 1 1 | 35 | | 0.703834 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013917 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199676 Printed all double excitations greater than 0.011386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6363 % Double Excitation Contribution (+/-): 0.0780 % / 0.2857 % ||T1||/||T2|| : 16.5510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.705410 | | 3 7 | 1 1 | 35 | | -0.705410 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.015096 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014062 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.015096 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.012062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1267 % Double Excitation Contribution (+/-): 0.0729 % / 85.8004 % ||T1||/||T2|| : 0.4056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | -0.287474 | | 5 1 | 1 3 | 13 | | -0.238521 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.649087 | | 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.649087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.075171 Printed all double excitations greater than 0.185336 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6977049598 18.9855177260 2 1.0550993251 28.7107131139 3 1.3046517685 35.5013805331 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -193.460173655247900 @@ 6 2 -193.102779289972489 @@ 6 3 -192.853226846524905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7584 % Double Excitation Contribution : 2.2416 % ||T1||/||T2|| : 6.6039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.986277 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.033172 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.050081 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.038813 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.069550 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.049489 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.034030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2050 % Double Excitation Contribution : 1.7950 % ||T1||/||T2|| : 7.3966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.987783 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.043581 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.032877 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.034137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3149 % Double Excitation Contribution : 99.6851 % ||T1||/||T2|| : 0.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.033229 | | 1 6 | 2 1 | 19 | | 0.023989 | | 2 5 | 1 2 | 16 | | 0.033966 | | 5 2 | 1 1 | 7 | | -0.016794 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.730132 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.635319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.011223 Printed all double excitations greater than 0.199685 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6838269784 18.6078786421 2 1.0077724254 27.4228826637 3 1.2767449687 34.7419978817 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -193.474051636646891 @@ 6 2 -193.150106189636176 @@ 6 3 -192.881133646326219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4153 % Double Excitation Contribution (+/-): 0.1276 % / 0.4570 % ||T1||/||T2|| : 13.0398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.995732 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.016612 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.021226 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.027723 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017849 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.025671 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.018845 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.015514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4972 % Double Excitation Contribution (+/-): 0.1351 % / 0.3677 % ||T1||/||T2|| : 14.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.990538 | +-----------------------------------------------------------------------------+ | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.015196 | | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.017825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3243 % Double Excitation Contribution (+/-): 13.2756 % / 86.4001 % ||T1||/||T2|| : 0.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | 0.052309 | | 5 2 | 1 1 | 7 | | 0.019565 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.556194 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.359753 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.719138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.011389 Printed all double excitations greater than 0.199675 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6977049598 18.9855177262 2 1.0550993251 28.7107131147 3 1.3046517669 35.5013804895 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -193.460173655237895 @@ 7 2 -193.102779289946170 @@ 7 3 -192.853226848129736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7584 % Double Excitation Contribution : 2.2416 % ||T1||/||T2|| : 6.6039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.986277 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.050081 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.033172 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.038813 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.034030 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.049489 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.069550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2050 % Double Excitation Contribution : 1.7950 % ||T1||/||T2|| : 7.3966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.987783 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.043581 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.032877 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.034137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3149 % Double Excitation Contribution : 99.6851 % ||T1||/||T2|| : 0.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.033229 | | 1 7 | 2 1 | 20 | | 0.023989 | | 3 5 | 1 2 | 16 | | 0.033966 | | 5 3 | 1 1 | 8 | | -0.016794 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.729944 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.635507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.011223 Printed all double excitations greater than 0.199685 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6838269783 18.6078786389 2 1.0077724253 27.4228826602 3 1.2767449687 34.7419978823 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -193.474051636764131 @@ 7 2 -193.150106189764500 @@ 7 3 -192.881133646302686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4153 % Double Excitation Contribution (+/-): 0.1276 % / 0.4570 % ||T1||/||T2|| : 13.0398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.995732 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.016612 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.015514 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.021226 | | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017849 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.018845 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.025671 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.027723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4972 % Double Excitation Contribution (+/-): 0.1351 % / 0.3677 % ||T1||/||T2|| : 14.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.990538 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.015196 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.017825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3243 % Double Excitation Contribution (+/-): 13.2756 % / 86.4001 % ||T1||/||T2|| : 0.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | 0.052309 | | 5 3 | 1 1 | 8 | | 0.019565 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.556190 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.359753 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.719143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.011389 Printed all double excitations greater than 0.199675 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6108848310 16.6230218446 2 0.6140906205 16.7102558147 3 1.4367041923 39.0947097727 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -193.546993784027222 @@ 8 2 -193.543787994516180 @@ 8 3 -192.721174422737420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6231 % Double Excitation Contribution : 1.3769 % ||T1||/||T2|| : 8.4633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.702037 | | 3 6 | 1 1 | 10 | | 0.702037 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035940 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.028963 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.028963 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.035940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6762 % Double Excitation Contribution : 1.3238 % ||T1||/||T2|| : 8.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.702188 | | 3 6 | 1 1 | 10 | | 0.702188 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035854 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.026368 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.026368 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.035854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.0947 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 | 12 | | -0.001828 | | 3 6 | 1 1 | 10 | | 0.001828 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.703527 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.703530 | +=============================================================================+ 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: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5826353740 15.8543150167 2 0.6162232609 16.7682879114 3 1.4044418756 38.2168074775 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -193.575243241018967 @@ 8 2 -193.541655354136083 @@ 8 3 -192.753436739433937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6363 % Double Excitation Contribution (+/-): 0.0780 % / 0.2857 % ||T1||/||T2|| : 16.5510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705410 | | 3 6 | 1 1 | 10 | | 0.705410 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015609 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013549 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.013549 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.012062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6052 % Double Excitation Contribution (+/-): 0.0832 % / 0.3116 % ||T1||/||T2|| : 15.8835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705486 | | 3 6 | 1 1 | 10 | | -0.705486 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.015648 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.014755 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014755 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199605 Printed all double excitations greater than 0.012567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution (+/-): 98.9391 % / 1.0608 % ||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 | 12 | | 0.000300 | | 2 7 | 2 1 | 13 | | 0.000548 | | 3 6 | 1 1 | 10 | | -0.000300 | | 3 6 | 2 1 | 11 | | -0.000548 | | 6 3 | 1 1 | 6 | | -0.000463 | | 7 2 | 1 1 | 4 | | 0.000463 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.990044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.000220 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 : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -194.1578786150349742 Iter. 1: Coupled cluster CC3 energy : -194.1612549493196980 Iter. 2: Coupled cluster CC3 energy : -194.1611341764934480 Iter. 3: Coupled cluster CC3 energy : -194.1611831743651067 Iter. 4: Coupled cluster CC3 energy : -194.1611863046715882 Iter. 5: Coupled cluster CC3 energy : -194.1611856717431976 Iter. 6: Coupled cluster CC3 energy : -194.1611857455446284 Iter. 7: Coupled cluster CC3 energy : -194.1611857347041905 Iter. 8: Coupled cluster CC3 energy : -194.1611857322528181 CC3 energy converged to within 0.10D-07 is -194.161185732253 Final 2-norm of the CC vector function: 1.22928672D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -193.8263702746 Total RSTAR energy: -194.1578786150 Total CC3 energy: -194.1611857323 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.382175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1839632127 32.2172778724 2 1.1890916764 32.3568304669 3 1.1972909646 32.5799444483 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.977222519511173 @@ 1 2 -192.972094055872333 @@ 1 3 -192.963894767671746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3470 % Double Excitation Contribution : 99.6530 % ||T1||/||T2|| : 0.0590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.024273 | | 6 6 | 1 1 | 32 | | -0.036481 | | 7 7 | 1 1 | 34 | | -0.036481 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.385249 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.385249 | | 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.814391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.011781 Printed all double excitations greater than 0.199653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6056 % Double Excitation Contribution : 92.3944 % ||T1||/||T2|| : 0.2869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.194780 | | 7 7 | 1 1 | 34 | | 0.194778 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.623359 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.623361 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.225919 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.225919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.055156 Printed all double excitations greater than 0.192244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6742 % Double Excitation Contribution : 8.3258 % ||T1||/||T2|| : 3.3183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.676248 | | 7 7 | 1 1 | 34 | | -0.676248 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.111146 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.111146 | | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.141591 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.141593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.191493 Printed all double excitations greater than 0.057709 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= 1.197291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.187958 32.325970 2 1.196072 32.546771 3 1.199654 32.644248 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= 1.199654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.187911 32.324711 2 1.196034 32.545737 3 1.199585 32.642378 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 -192.961600361795263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3623 % Double Excitation Contribution : 99.6377 % ||T1||/||T2|| : 0.0603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.024376 | | 6 6 | 1 1 | 32 | | -0.037437 | | 7 7 | 1 1 | 34 | | -0.037437 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.386216 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.386216 | | 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.813278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.012038 Printed all double excitations greater than 0.199637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7684 % Double Excitation Contribution : 30.2316 % ||T1||/||T2|| : 1.5191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.589949 | | 7 7 | 1 1 | 34 | | 0.589949 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.343475 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.343475 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.117872 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.117872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.167055 Printed all double excitations greater than 0.109966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6817 % Double Excitation Contribution : 60.3183 % ||T1||/||T2|| : 0.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.444920 | | 7 7 | 1 1 | 34 | | -0.444920 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.486421 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.486421 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.187276 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.187276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.125987 Printed all double excitations greater than 0.155330 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= 1.196034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.187982 32.326638 2 1.196082 32.547055 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -192.965103435169397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3623 % Double Excitation Contribution : 99.6377 % ||T1||/||T2|| : 0.0603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.024376 | | 6 6 | 1 1 | 32 | | -0.037437 | | 7 7 | 1 1 | 34 | | -0.037437 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.386216 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.386216 | | 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.813278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.012038 Printed all double excitations greater than 0.199637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7684 % Double Excitation Contribution : 30.2316 % ||T1||/||T2|| : 1.5191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.589949 | | 7 7 | 1 1 | 34 | | 0.589949 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.343475 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.343475 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.117872 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.117872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.167055 Printed all double excitations greater than 0.109966 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.187982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.188143 32.331015 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.188143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.188140 32.330930 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 -192.973045886042371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3626 % Double Excitation Contribution : 99.6374 % ||T1||/||T2|| : 0.0603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.024383 | | 6 6 | 1 1 | 32 | | -0.037453 | | 7 7 | 1 1 | 34 | | -0.037453 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.386218 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.386218 | | 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.813266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.012042 Printed all double excitations greater than 0.199637 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.314178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0915631008 29.7029429243 2 1.1485347470 31.2532202804 3 1.2046126217 32.7791768725 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.069622631490546 @@ 1 2 -193.012650985206250 @@ 1 3 -192.956573110578717 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 : 99.6442 % Double Excitation Contribution (+/-): 0.2067 % / 0.1491 % ||T1||/||T2|| : 16.7354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.689840 | | 7 7 | 1 1 | 34 | | 0.689840 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.033213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.011929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1062 % Double Excitation Contribution (+/-): 0.0981 % / 0.7957 % ||T1||/||T2|| : 10.5302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.701768 | | 7 7 | 1 1 | 34 | | -0.701768 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.060130 | | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | -0.045506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3116 % Double Excitation Contribution (+/-): 0.0060 % / 97.6824 % ||T1||/||T2|| : 0.1538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.105808 | | 7 7 | 1 1 | 34 | | -0.105808 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.982602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.030408 Printed all double excitations greater than 0.197675 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= 1.204613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.091589 29.703650 2 1.148631 31.255833 3 1.206994 32.843964 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= 1.206994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.091589 29.703645 2 1.148630 31.255801 3 1.206943 32.842591 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 -192.954242676545647 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 : 99.6483 % Double Excitation Contribution (+/-): 0.2028 % / 0.1489 % ||T1||/||T2|| : 16.8315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.689835 | | 7 7 | 1 1 | 34 | | 0.689835 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.032637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1353 % Double Excitation Contribution (+/-): 0.0977 % / 0.7669 % ||T1||/||T2|| : 10.7074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.701868 | | 7 7 | 1 1 | 34 | | -0.701868 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.059036 | | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | -0.043777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1143 % Double Excitation Contribution (+/-): 0.0059 % / 97.8799 % ||T1||/||T2|| : 0.1470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.101102 | | 7 7 | 1 1 | 34 | | -0.101102 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.983567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.029081 Printed all double excitations greater than 0.197874 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= 1.148630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.091593 29.703760 2 1.148673 31.256993 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -193.012512329192390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6483 % Double Excitation Contribution (+/-): 0.2028 % / 0.1489 % ||T1||/||T2|| : 16.8315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.689835 | | 7 7 | 1 1 | 34 | | 0.689835 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.032637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1477 % Double Excitation Contribution (+/-): 0.0976 % / 0.7547 % ||T1||/||T2|| : 10.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.701913 | | 7 7 | 1 1 | 34 | | -0.701913 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.058393 | | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | -0.043253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018464 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.091593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.091616 29.704370 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -193.069570171015272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6523 % Double Excitation Contribution (+/-): 0.1989 % / 0.1488 % ||T1||/||T2|| : 16.9298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.689837 | | 7 7 | 1 1 | 34 | | 0.689837 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.032049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199652 Printed all double excitations greater than 0.011793 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.496188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5562540328 15.1364422061 2 1.3151030857 35.7857753408 3 1.3662302996 37.1770176013 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -193.604931699406990 @@ 2 2 -192.846082646549632 @@ 2 3 -192.794955432669212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3926 % Double Excitation Contribution : 2.6074 % ||T1||/||T2|| : 6.1117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.985873 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.054551 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.034003 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076931 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.060160 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.041444 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.033984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197375 Printed all double excitations greater than 0.032295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution : 99.9805 % ||T1||/||T2|| : 0.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.008011 | | 2 1 | 1 3 | 5 | | 0.005000 | | 5 6 | 1 1 | 17 | | 0.009255 | | 5 6 | 2 1 | 18 | | 0.003076 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.632640 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.743820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.002795 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1770 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.490878 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | 0.490879 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.490879 | | 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | 0.490878 | +=============================================================================+ 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= 1.366230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556019 15.130048 2 1.319000 35.891819 3 1.369929 37.277659 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= 1.369929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556026 15.130245 2 1.318899 35.889067 3 1.369827 37.274891 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= 1.369827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556026 15.130240 2 1.318902 35.889143 3 1.369830 37.274967 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -192.791355866088225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4053 % Double Excitation Contribution : 2.5947 % ||T1||/||T2|| : 6.1270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.985939 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.054379 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.033898 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076749 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059980 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.041206 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.033752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032216 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 | 7 | | -0.008116 | | 2 1 | 1 3 | 5 | | 0.005041 | | 5 6 | 1 1 | 17 | | 0.009418 | | 5 6 | 2 1 | 18 | | 0.003036 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.634814 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.741898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.002832 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2750 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.490843 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | 0.490843 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.490843 | | 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | 0.490842 | +=============================================================================+ 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= 1.318902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555940 15.127909 2 1.320348 35.928501 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= 1.320348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555943 15.127984 2 1.320310 35.927453 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -192.840876086987635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4096 % Double Excitation Contribution : 2.5904 % ||T1||/||T2|| : 6.1323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.985961 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.054323 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.033866 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076692 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059925 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.041123 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.033675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9275 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 | 7 | | -0.008149 | | 2 1 | 1 3 | 5 | | 0.005068 | | 5 6 | 1 1 | 17 | | 0.009469 | | 5 6 | 2 1 | 18 | | 0.003023 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.635561 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.741234 | +=============================================================================+ 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= 0.555943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554906 15.099750 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554904 15.099714 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 -193.606281445523678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4677 % Double Excitation Contribution : 2.5323 % ||T1||/||T2|| : 6.2040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.986259 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.053538 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.033388 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.075821 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059085 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.040081 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.032634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197451 Printed all double excitations greater than 0.031827 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.439275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5250157048 14.2864040600 2 1.2929203273 35.1821517800 3 1.3061725500 35.5427631015 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -193.636170027435611 @@ 2 2 -192.868265404915633 @@ 2 3 -192.855013182291685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2543 % Double Excitation Contribution (+/-): 0.1962 % / 0.5495 % ||T1||/||T2|| : 11.5370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.993971 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034813 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024988 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030707 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.017423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0403 % Double Excitation Contribution (+/-): 52.1603 % / 47.7994 % ||T1||/||T2|| : 0.0201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.017887 | | 2 1 | 1 3 | 5 | | 0.008307 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.519641 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.714869 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.265365 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.342812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.004017 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0309 % Double Excitation Contribution (+/-): 13.8118 % / 86.1573 % ||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 | 7 | | -0.010897 | | 2 1 | 1 3 | 5 | | -0.004118 | | 5 6 | 1 1 | 17 | | -0.011749 | | 5 6 | 2 1 | 18 | | -0.004873 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.241618 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.366192 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.466326 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.745177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.003516 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= 1.306173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524770 14.279710 2 1.296688 35.284673 3 1.310077 35.649002 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= 1.310077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524779 14.279968 2 1.296581 35.281772 3 1.309966 35.645992 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= 1.309966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524779 14.279961 2 1.296584 35.281854 3 1.309969 35.646077 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 -192.851216470303314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2579 % Double Excitation Contribution (+/-): 0.1952 % / 0.5469 % ||T1||/||T2|| : 11.5654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.993990 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034725 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024906 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030622 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.017313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0418 % Double Excitation Contribution (+/-): 51.1816 % / 48.7765 % ||T1||/||T2|| : 0.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.018175 | | 2 1 | 1 3 | 5 | | 0.008498 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.524582 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.708050 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.259823 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.353136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004089 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0301 % Double Excitation Contribution (+/-): 14.5869 % / 85.3830 % ||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 | 7 | | -0.010667 | | 2 1 | 1 3 | 5 | | -0.004057 | | 5 6 | 1 1 | 17 | | -0.011625 | | 5 6 | 2 1 | 18 | | -0.004902 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.234193 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.376315 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.470270 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.739999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.003470 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 0.524747 14.279079 2 1.296949 35.291770 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= 1.296949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524747 14.279103 2 1.296939 35.291501 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 -192.864246896374851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2579 % Double Excitation Contribution (+/-): 0.1952 % / 0.5469 % ||T1||/||T2|| : 11.5655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.993990 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034725 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024906 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030622 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.017313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017229 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 : 0.0418 % Double Excitation Contribution (+/-): 51.1795 % / 48.7787 % ||T1||/||T2|| : 0.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.018181 | | 2 1 | 1 3 | 5 | | 0.008496 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.524594 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.708032 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.259822 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.353145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004090 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= 0.524747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523656 14.249396 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523654 14.249348 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 -193.637531829228067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2749 % Double Excitation Contribution (+/-): 0.1906 % / 0.5346 % ||T1||/||T2|| : 11.7008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.994081 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034292 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024505 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017031 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.537325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5563321565 15.1385680578 2 1.3138071328 35.7505106692 3 1.4008157131 38.1181345761 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -193.604853575791026 @@ 3 2 -192.847378599425326 @@ 3 3 -192.760370019166800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3884 % Double Excitation Contribution : 2.6116 % ||T1||/||T2|| : 6.1066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.985852 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.060221 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.034039 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076990 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.054607 | | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.034067 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.041523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197371 Printed all double excitations greater than 0.032321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7505 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 | 8 | | -0.007982 | | 3 1 | 1 3 | 5 | | 0.004948 | | 5 7 | 1 1 | 18 | | 0.009200 | | 5 7 | 2 1 | 19 | | 0.003091 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.631901 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.744466 | +=============================================================================+ 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 : 38.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4314 % Double Excitation Contribution : 99.5686 % ||T1||/||T2|| : 0.0658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.023843 | | 3 1 | 1 3 | 5 | | 0.015462 | | 5 7 | 1 1 | 18 | | 0.057139 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.642542 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.730802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.013136 Printed all double excitations greater than 0.199568 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= 1.400816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556079 15.131691 2 1.317990 35.864331 3 1.368970 37.251567 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= 1.368970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556025 15.130214 2 1.318919 35.889622 3 1.369854 37.275616 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= 1.369854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556027 15.130261 2 1.318895 35.888964 3 1.369829 37.274954 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 -192.791356344284907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4050 % Double Excitation Contribution : 2.5950 % ||T1||/||T2|| : 6.1267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.985937 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059989 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.033905 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076755 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.054384 | | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.033756 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.041210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8890 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 | 8 | | -0.008113 | | 3 1 | 1 3 | 5 | | 0.005041 | | 5 7 | 1 1 | 18 | | 0.009411 | | 5 7 | 2 1 | 19 | | 0.003037 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.634774 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.741936 | +=============================================================================+ 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 : 37.2750 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.490846 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.490843 | | 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.490843 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.490845 | +=============================================================================+ 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= 1.318895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555941 15.127912 2 1.320348 35.928508 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= 1.320348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555943 15.127988 2 1.320310 35.927455 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 -192.840876007669777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4097 % Double Excitation Contribution : 2.5903 % ||T1||/||T2|| : 6.1323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.985961 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059923 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.033865 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076691 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.054322 | | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.033673 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.041123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9275 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 | 8 | | -0.008149 | | 3 1 | 1 3 | 5 | | 0.005068 | | 5 7 | 1 1 | 18 | | 0.009469 | | 5 7 | 2 1 | 19 | | 0.003022 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.635560 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.741234 | +=============================================================================+ 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. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554906 15.099750 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554904 15.099714 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 -193.606281443709378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4677 % Double Excitation Contribution : 2.5323 % ||T1||/||T2|| : 6.2040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.986259 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059085 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.033388 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.075821 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.053538 | | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.032634 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.040081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197451 Printed all double excitations greater than 0.031827 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.439275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5250157050 14.2864040640 2 1.2929203274 35.1821517826 3 1.3061725505 35.5427631153 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -193.636170027290319 @@ 3 2 -192.868265404821841 @@ 3 3 -192.855013181784102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2543 % Double Excitation Contribution (+/-): 0.1962 % / 0.5495 % ||T1||/||T2|| : 11.5370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.993971 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030707 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034813 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024988 | | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.017424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0403 % Double Excitation Contribution (+/-): 52.1603 % / 47.7994 % ||T1||/||T2|| : 0.0201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.017887 | | 3 1 | 1 3 | 5 | | -0.008307 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.265361 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.519644 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.714869 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.342808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.004017 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0309 % Double Excitation Contribution (+/-): 13.8118 % / 86.1573 % ||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 | 8 | | 0.010898 | | 3 1 | 1 3 | 5 | | 0.004118 | | 5 7 | 1 1 | 18 | | 0.011749 | | 5 7 | 2 1 | 19 | | 0.004873 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.466377 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.241669 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.366192 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.745126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.003516 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= 1.306173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524770 14.279710 2 1.296688 35.284673 3 1.310077 35.649002 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= 1.310077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524779 14.279968 2 1.296581 35.281772 3 1.309966 35.645992 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= 1.309966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524779 14.279961 2 1.296584 35.281854 3 1.309969 35.646077 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 -192.851216470793929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2579 % Double Excitation Contribution (+/-): 0.1952 % / 0.5469 % ||T1||/||T2|| : 11.5654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.993990 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030622 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034725 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024906 | | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.017313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0418 % Double Excitation Contribution (+/-): 51.1816 % / 48.7765 % ||T1||/||T2|| : 0.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.018175 | | 3 1 | 1 3 | 5 | | -0.008498 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.259826 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.524579 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.708050 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.353139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004089 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0301 % Double Excitation Contribution (+/-): 14.5869 % / 85.3830 % ||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 | 8 | | 0.010667 | | 3 1 | 1 3 | 5 | | 0.004057 | | 5 7 | 1 1 | 18 | | 0.011625 | | 5 7 | 2 1 | 19 | | 0.004902 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.470301 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.234224 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.376314 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.739967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.003470 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 0.524747 14.279079 2 1.296949 35.291770 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= 1.296949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524747 14.279103 2 1.296939 35.291501 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 -192.864246896343985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2579 % Double Excitation Contribution (+/-): 0.1952 % / 0.5469 % ||T1||/||T2|| : 11.5655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.993990 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030622 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034725 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024906 | | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.017313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017229 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 : 0.0418 % Double Excitation Contribution (+/-): 51.1795 % / 48.7787 % ||T1||/||T2|| : 0.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.018181 | | 3 1 | 1 3 | 5 | | -0.008496 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.259825 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.524591 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.708032 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.353148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004090 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= 0.524747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523656 14.249396 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523654 14.249348 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 -193.637531829190749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2749 % Double Excitation Contribution (+/-): 0.1906 % / 0.5346 % ||T1||/||T2|| : 11.7008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.994081 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030209 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034292 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017031 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.378539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1868267969 32.2951999607 2 1.1892704129 32.3616941363 3 1.1973073476 32.5803902537 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.974358935368855 @@ 4 2 -192.971915319304230 @@ 4 3 -192.963878384623769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1090 % Double Excitation Contribution : 3.8910 % ||T1||/||T2|| : 4.9700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.691976 | | 7 6 | 1 1 | 10 | | 0.691976 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.085128 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.085128 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.085128 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.085128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.196070 Printed all double excitations greater than 0.039451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1951 % Double Excitation Contribution : 95.8049 % ||T1||/||T2|| : 0.2093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.144659 | | 7 6 | 1 1 | 10 | | -0.144659 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.908009 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.329053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.040964 Printed all double excitations greater than 0.195760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2583 % Double Excitation Contribution : 14.7417 % ||T1||/||T2|| : 2.4049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.652155 | | 7 6 | 1 1 | 10 | | 0.652155 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.219400 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.100985 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.115864 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.157261 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.115864 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.157261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.184671 Printed all double excitations greater than 0.076790 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= 1.197307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.187017 32.300366 2 1.196071 32.546759 3 1.199653 32.644225 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= 1.199653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.187014 32.300305 2 1.196031 32.545656 3 1.199582 32.642284 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 -192.961603849236894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2774 % Double Excitation Contribution : 3.7226 % ||T1||/||T2|| : 5.0855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.692583 | | 7 6 | 1 1 | 10 | | 0.692583 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.082619 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.082619 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.082619 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.082619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2477 % Double Excitation Contribution : 45.7523 % ||T1||/||T2|| : 1.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.520206 | | 7 6 | 1 1 | 10 | | -0.520206 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.606131 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.208020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.147306 Printed all double excitations greater than 0.135281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3128 % Double Excitation Contribution : 74.6872 % ||T1||/||T2|| : 0.5822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.355351 | | 7 6 | 1 1 | 10 | | 0.355351 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.776195 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.298853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.100624 Printed all double excitations greater than 0.172843 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= 1.196031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.187018 32.300399 2 1.196105 32.547686 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -192.965080260219338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2774 % Double Excitation Contribution : 3.7226 % ||T1||/||T2|| : 5.0855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.692583 | | 7 6 | 1 1 | 10 | | 0.692583 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.082619 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.082619 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.082619 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.082619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2477 % Double Excitation Contribution : 45.7523 % ||T1||/||T2|| : 1.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.520206 | | 7 6 | 1 1 | 10 | | -0.520206 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.606131 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.208020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.147306 Printed all double excitations greater than 0.135281 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.187018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.187026 32.300633 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -192.974159285605822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2774 % Double Excitation Contribution : 3.7226 % ||T1||/||T2|| : 5.0855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.692583 | | 7 6 | 1 1 | 10 | | 0.692583 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.082619 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.082619 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.082619 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.082619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038588 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.314178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1423006247 31.0835811812 2 1.1485347470 31.2532202804 3 1.1843517894 32.2278515808 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.018885107582520 @@ 4 2 -193.012650985206250 @@ 4 3 -192.976833942865397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7542 % Double Excitation Contribution (+/-): 0.0939 % / 99.1518 % ||T1||/||T2|| : 0.0872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.061274 | | 7 6 | 1 1 | 10 | | 0.061274 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.922684 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.337747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.017369 Printed all double excitations greater than 0.199244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1062 % Double Excitation Contribution (+/-): 0.0981 % / 0.7957 % ||T1||/||T2|| : 10.5302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.701768 | | 7 6 | 1 1 | 10 | | 0.701768 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.052818 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.052818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9874 % Double Excitation Contribution (+/-): 0.1107 % / 1.9019 % ||T1||/||T2|| : 6.9777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.698833 | | 7 6 | 1 1 | 10 | | -0.698833 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.086964 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.086964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028373 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= 1.184352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.148645 31.256223 2 1.148731 31.258560 3 1.184590 32.234325 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= 1.184590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.148645 31.256221 2 1.148720 31.258253 3 1.184589 32.234319 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 -192.976596264297882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1407 % Double Excitation Contribution (+/-): 0.0977 % / 0.7616 % ||T1||/||T2|| : 10.7412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.701888 | | 7 6 | 1 1 | 10 | | 0.701888 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.051138 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.051138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8761 % Double Excitation Contribution (+/-): 0.0950 % / 99.0288 % ||T1||/||T2|| : 0.0940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.066043 | | 7 6 | 1 1 | 10 | | 0.066043 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.921318 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.339211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.018720 Printed all double excitations greater than 0.199122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0496 % Double Excitation Contribution (+/-): 0.1102 % / 1.8402 % ||T1||/||T2|| : 7.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.699053 | | 7 6 | 1 1 | 10 | | -0.699053 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.084472 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.084472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027931 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= 1.148720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.148659 31.256614 2 1.150406 31.304152 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= 1.150406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.148659 31.256595 2 1.150328 31.302026 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 -193.010857402047066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1407 % Double Excitation Contribution (+/-): 0.0977 % / 0.7616 % ||T1||/||T2|| : 10.7412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.701888 | | 7 6 | 1 1 | 10 | | 0.701888 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.051138 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.051138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9161 % Double Excitation Contribution (+/-): 0.0953 % / 98.9886 % ||T1||/||T2|| : 0.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.067534 | | 7 6 | 1 1 | 10 | | 0.067534 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.920928 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.339563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.019143 Printed all double excitations greater than 0.199082 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.148659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.148659 31.256614 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 -193.012526261540359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1407 % Double Excitation Contribution (+/-): 0.0977 % / 0.7616 % ||T1||/||T2|| : 10.7412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.701888 | | 7 6 | 1 1 | 10 | | 0.701888 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.051138 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.051138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018540 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.557278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6116419506 16.6436241159 2 0.6750157777 18.3681136745 3 1.4881812321 40.4954712806 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -193.549543781683667 @@ 5 2 -193.486169954563678 @@ 5 3 -192.673004500156139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5332 % Double Excitation Contribution : 1.4668 % ||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 | 33 | | -0.701712 | | 3 7 | 1 1 | 35 | | 0.701712 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.046393 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.046393 | +=============================================================================+ 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 : 18.3681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4308 % Double Excitation Contribution : 1.5692 % ||T1||/||T2|| : 7.9199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.700216 | | 3 7 | 1 1 | 35 | | 0.700216 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.028998 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.045506 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.028998 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.045506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7765 % Double Excitation Contribution : 99.2235 % ||T1||/||T2|| : 0.0885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | -0.079401 | | 1 5 | 2 2 | 29 | | 0.021125 | | 5 1 | 1 3 | 13 | | -0.031555 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | -0.608145 | | 2 5 5 6 | 2 3 2 1 | 17 19 | 1691 | 0.340622 | | 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | -0.608145 | | 4 5 6 7 | 1 3 1 1 | 18 20 | 2244 | 0.340622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.017624 Printed all double excitations greater than 0.199222 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= 1.488181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611624 16.643143 2 0.674993 18.367487 3 1.490828 40.567486 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= 1.490828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611625 16.643165 2 0.674994 18.367514 3 1.490728 40.564782 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 -192.670457368943403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5344 % Double Excitation Contribution : 1.4656 % ||T1||/||T2|| : 8.1996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.701716 | | 3 7 | 1 1 | 35 | | 0.701716 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.046368 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.046368 | +=============================================================================+ 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 : 18.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4321 % Double Excitation Contribution : 1.5679 % ||T1||/||T2|| : 7.9234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.700221 | | 3 7 | 1 1 | 35 | | 0.700221 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.028978 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.045483 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.028978 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.045483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8053 % Double Excitation Contribution : 99.1947 % ||T1||/||T2|| : 0.0901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | -0.080536 | | 1 5 | 2 2 | 29 | | 0.021242 | | 5 1 | 1 3 | 13 | | -0.033123 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | -0.607502 | | 2 5 5 6 | 2 3 2 1 | 17 19 | 1691 | 0.341478 | | 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | -0.607502 | | 4 5 6 7 | 1 3 1 1 | 18 20 | 2244 | 0.341478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.017948 Printed all double excitations greater than 0.199193 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= 0.674994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611455 16.638534 2 0.674808 18.362455 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= 0.674808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611455 16.638533 2 0.674808 18.362454 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 -193.486377950473354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6385 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 | 33 | | -0.701762 | | 3 7 | 1 1 | 35 | | 0.701762 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.046092 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.046092 | +=============================================================================+ 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 : 18.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4469 % Double Excitation Contribution : 1.5531 % ||T1||/||T2|| : 7.9617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.700270 | | 3 7 | 1 1 | 35 | | 0.700270 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.028733 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.045190 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.028733 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.045190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024924 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611445 16.638278 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 -193.549740257543078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5480 % Double Excitation Contribution : 1.4520 % ||T1||/||T2|| : 8.2383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.701764 | | 3 7 | 1 1 | 35 | | 0.701764 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.046078 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.046078 | +=============================================================================+ 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: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.445051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5430751417 14.7778263356 2 0.5837543681 15.8847643936 3 1.2868457883 35.0168551630 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -193.618110590553869 @@ 5 2 -193.577431364188811 @@ 5 3 -192.874339944002827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6571 % Double Excitation Contribution (+/-): 0.0940 % / 0.2490 % ||T1||/||T2|| : 17.0472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.703757 | | 3 7 | 1 1 | 35 | | 0.703757 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014515 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199657 Printed all double excitations greater than 0.011712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6155 % Double Excitation Contribution (+/-): 0.0817 % / 0.3028 % ||T1||/||T2|| : 16.0963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.705328 | | 3 7 | 1 1 | 35 | | -0.705328 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.015863 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014675 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.015863 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -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 : 35.0169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6400 % Double Excitation Contribution (+/-): 0.0502 % / 98.3098 % ||T1||/||T2|| : 0.1291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | -0.126305 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.696023 | | 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.696023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.025613 Printed all double excitations greater than 0.198353 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= 1.286846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542995 14.775656 2 0.583701 15.883306 3 1.292994 35.184161 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= 1.292994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542999 14.775759 2 0.583704 15.883385 3 1.292768 35.178016 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= 1.292768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542999 14.775755 2 0.583704 15.883382 3 1.292777 35.178242 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 -192.868409081174406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6577 % Double Excitation Contribution (+/-): 0.0938 % / 0.2486 % ||T1||/||T2|| : 17.0616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.703760 | | 3 7 | 1 1 | 35 | | 0.703760 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014504 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199657 Printed all double excitations greater than 0.011702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6161 % Double Excitation Contribution (+/-): 0.0815 % / 0.3023 % ||T1||/||T2|| : 16.1093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.705330 | | 3 7 | 1 1 | 35 | | -0.705330 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.015844 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014665 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.015844 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199616 Printed all double excitations greater than 0.012391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6978 % Double Excitation Contribution (+/-): 0.0505 % / 98.2518 % ||T1||/||T2|| : 0.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | -0.128331 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.695771 | | 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.695771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.026060 Printed all double excitations greater than 0.198295 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= 0.583704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542720 14.768153 2 0.583513 15.878191 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= 0.583513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542720 14.768150 2 0.583513 15.878189 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 -193.577672999339541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6600 % Double Excitation Contribution (+/-): 0.0931 % / 0.2470 % ||T1||/||T2|| : 17.1200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.703766 | | 3 7 | 1 1 | 35 | | 0.703766 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014439 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 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 : 15.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6186 % Double Excitation Contribution (+/-): 0.0811 % / 0.3003 % ||T1||/||T2|| : 16.1624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.705339 | | 3 7 | 1 1 | 35 | | -0.705339 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.015745 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014599 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.015745 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014599 | +=============================================================================+ 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= 0.542720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542702 14.767678 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 -193.618483532578068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6600 % Double Excitation Contribution (+/-): 0.0931 % / 0.2470 % ||T1||/||T2|| : 17.1200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.703766 | | 3 7 | 1 1 | 35 | | 0.703766 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014439 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 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: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.304652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6998131072 19.0428833341 2 1.0546715491 28.6990727385 3 1.1597357547 31.5580152042 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -193.461372625092991 @@ 6 2 -193.106514183129320 @@ 6 3 -193.001449977515648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0429 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 | 18 | | 0.983982 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035687 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.065058 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.051711 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.073100 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052682 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.036463 | +=============================================================================+ 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 : 28.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3710 % Double Excitation Contribution : 2.6290 % ||T1||/||T2|| : 6.0858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.983801 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.080900 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.059460 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.034034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4554 % Double Excitation Contribution : 99.5446 % ||T1||/||T2|| : 0.0676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.037583 | | 1 6 | 2 1 | 19 | | 0.051697 | | 2 5 | 1 2 | 16 | | 0.018256 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.686149 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.689980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.013496 Printed all double excitations greater than 0.199544 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= 1.159736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699722 19.040414 2 1.054728 28.700600 3 1.164628 31.691152 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= 1.164628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699726 19.040521 2 1.054727 28.700576 3 1.164476 31.687002 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= 1.164476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699726 19.040518 2 1.054727 28.700577 3 1.164481 31.687132 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 -192.996705024287792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3133 % Double Excitation Contribution : 2.6867 % ||T1||/||T2|| : 6.0183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.984081 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035612 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.064400 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.051108 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.073000 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052578 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.036372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4291 % Double Excitation Contribution : 2.5709 % ||T1||/||T2|| : 6.1561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.984079 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.078705 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.057875 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.034104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4391 % Double Excitation Contribution : 99.5609 % ||T1||/||T2|| : 0.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.037507 | | 1 6 | 2 1 | 19 | | 0.049970 | | 2 5 | 1 2 | 16 | | 0.018650 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.688114 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.687764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.013253 Printed all double excitations greater than 0.199560 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= 1.054727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699661 19.038732 2 1.054764 28.701582 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -193.106421963638667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3271 % Double Excitation Contribution : 2.6729 % ||T1||/||T2|| : 6.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.984149 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035561 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.063938 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.050705 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.072931 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052508 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.036310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197309 Printed all double excitations greater than 0.032698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4679 % Double Excitation Contribution : 2.5321 % ||T1||/||T2|| : 6.2042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.984265 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.077198 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.056819 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.034154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.031825 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.699661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699475 19.033687 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.699475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699475 19.033684 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 -193.461710712715302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3670 % Double Excitation Contribution : 2.6330 % ||T1||/||T2|| : 6.0811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.984345 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035405 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.062638 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.049529 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.072714 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052294 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.036124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032453 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.276745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6864688868 18.6797686257 2 1.0078266217 27.4243574195 3 1.1339906522 30.8574553280 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -193.474716845497483 @@ 6 2 -193.153359110576332 @@ 6 3 -193.027195080035909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2921 % Double Excitation Contribution (+/-): 0.1573 % / 0.5506 % ||T1||/||T2|| : 11.8432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.995121 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.021436 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.028280 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029387 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.019147 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027232 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020377 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.021099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3545 % Double Excitation Contribution (+/-): 0.1783 % / 0.4672 % ||T1||/||T2|| : 12.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.989902 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.019294 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026639 | | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018708 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.023345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2358 % Double Excitation Contribution (+/-): 13.6229 % / 86.1413 % ||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 | 18 | | 0.024804 | | 1 6 | 2 1 | 19 | | 0.027113 | | 2 5 | 1 2 | 16 | | 0.026766 | | 5 2 | 1 1 | 7 | | 0.016585 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.505045 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.365864 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.746743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.009712 Printed all double excitations greater than 0.199764 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= 1.133991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686361 18.676823 2 1.007853 27.425085 3 1.138640 30.983959 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= 1.138640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686367 18.676983 2 1.007854 27.425108 3 1.138494 30.979996 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= 1.138494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686366 18.676978 2 1.007854 27.425108 3 1.138498 30.980120 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 -193.022687234050863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2975 % Double Excitation Contribution (+/-): 0.1559 % / 0.5466 % ||T1||/||T2|| : 11.8894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.995147 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.021218 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027961 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029336 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.019103 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027185 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020322 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3631 % Double Excitation Contribution (+/-): 0.1754 % / 0.4615 % ||T1||/||T2|| : 12.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.989937 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.018923 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026000 | | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018685 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2266 % Double Excitation Contribution (+/-): 13.6391 % / 86.1343 % ||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 | 18 | | 0.023983 | | 1 6 | 2 1 | 19 | | 0.025479 | | 2 5 | 1 2 | 16 | | 0.027380 | | 5 2 | 1 1 | 7 | | 0.016607 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.507048 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.366037 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.745769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.009520 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= 1.007854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686272 18.674423 2 1.007875 27.425661 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -193.153311192589825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3019 % Double Excitation Contribution (+/-): 0.1547 % / 0.5434 % ||T1||/||T2|| : 11.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.995168 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.021047 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027710 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029293 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.019065 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027145 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020276 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3698 % Double Excitation Contribution (+/-): 0.1732 % / 0.4571 % ||T1||/||T2|| : 12.5567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.989964 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.018602 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025517 | | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018663 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015877 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686072 18.668960 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686071 18.668955 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 -193.475114257077763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3117 % Double Excitation Contribution (+/-): 0.1523 % / 0.5360 % ||T1||/||T2|| : 12.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.995216 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.020656 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027143 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029191 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.018976 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027051 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020171 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016593 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.304652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6998131072 19.0428833341 2 1.0546715491 28.6990727380 3 1.1597357539 31.5580151822 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -193.461372625093759 @@ 7 2 -193.106514183146857 @@ 7 3 -193.001449978324388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0429 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 | 19 | | 0.983982 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.065059 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035687 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.051711 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.036463 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052682 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.073100 | +=============================================================================+ 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 : 28.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3710 % Double Excitation Contribution : 2.6290 % ||T1||/||T2|| : 6.0858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.983801 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.080899 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.059462 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.034034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4554 % Double Excitation Contribution : 99.5446 % ||T1||/||T2|| : 0.0676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.037583 | | 1 7 | 2 1 | 20 | | 0.051697 | | 3 5 | 1 2 | 16 | | 0.018256 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.686065 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.690065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.013496 Printed all double excitations greater than 0.199544 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= 1.159736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699722 19.040414 2 1.054728 28.700600 3 1.164628 31.691152 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= 1.164628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699726 19.040521 2 1.054727 28.700576 3 1.164476 31.687002 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= 1.164476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699726 19.040518 2 1.054727 28.700577 3 1.164481 31.687132 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 -192.996705022881201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3133 % Double Excitation Contribution : 2.6867 % ||T1||/||T2|| : 6.0183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.984081 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.064401 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035612 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.051108 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.036372 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052578 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.073000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4291 % Double Excitation Contribution : 2.5709 % ||T1||/||T2|| : 6.1561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.984079 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.078703 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.057876 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.034104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4391 % Double Excitation Contribution : 99.5609 % ||T1||/||T2|| : 0.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.037507 | | 1 7 | 2 1 | 20 | | 0.049970 | | 3 5 | 1 2 | 16 | | 0.018650 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.688077 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.687801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.013253 Printed all double excitations greater than 0.199560 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= 1.054727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699661 19.038732 2 1.054764 28.701582 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -193.106421963665696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3271 % Double Excitation Contribution : 2.6729 % ||T1||/||T2|| : 6.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.984149 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.063939 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035561 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.050705 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.036310 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052508 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.072931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197309 Printed all double excitations greater than 0.032698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4679 % Double Excitation Contribution : 2.5321 % ||T1||/||T2|| : 6.2042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.984265 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.077198 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.056819 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.034154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.031825 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.699661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699475 19.033687 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.699475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699475 19.033684 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 -193.461710712715529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3670 % Double Excitation Contribution : 2.6330 % ||T1||/||T2|| : 6.0811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.984345 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.062638 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035405 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.049529 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.036124 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052294 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.072714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032453 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.276745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6864688868 18.6797686257 2 1.0078266217 27.4243574194 3 1.1339906522 30.8574553280 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -193.474716845496914 @@ 7 2 -193.153359110578265 @@ 7 3 -193.027195080035654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2921 % Double Excitation Contribution (+/-): 0.1573 % / 0.5506 % ||T1||/||T2|| : 11.8432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.995121 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.021436 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.021099 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.028280 | | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.019147 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020377 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027232 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3545 % Double Excitation Contribution (+/-): 0.1783 % / 0.4672 % ||T1||/||T2|| : 12.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.989902 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.019294 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.023345 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026639 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2358 % Double Excitation Contribution (+/-): 13.6229 % / 86.1413 % ||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 | 19 | | 0.024804 | | 1 7 | 2 1 | 20 | | 0.027113 | | 3 5 | 1 2 | 16 | | 0.026766 | | 5 3 | 1 1 | 8 | | 0.016585 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.505043 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.365864 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.746745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.009712 Printed all double excitations greater than 0.199764 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= 1.133991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686361 18.676823 2 1.007853 27.425085 3 1.138640 30.983959 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= 1.138640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686367 18.676983 2 1.007854 27.425108 3 1.138494 30.979996 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= 1.138494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686366 18.676978 2 1.007854 27.425108 3 1.138498 30.980120 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 -193.022687234050409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2975 % Double Excitation Contribution (+/-): 0.1559 % / 0.5466 % ||T1||/||T2|| : 11.8894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.995147 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.021218 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020837 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027961 | | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.019103 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020322 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027185 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3631 % Double Excitation Contribution (+/-): 0.1754 % / 0.4615 % ||T1||/||T2|| : 12.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.989937 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.018923 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022753 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026000 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2266 % Double Excitation Contribution (+/-): 13.6391 % / 86.1343 % ||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 | 19 | | 0.023983 | | 1 7 | 2 1 | 20 | | 0.025479 | | 3 5 | 1 2 | 16 | | 0.027380 | | 5 3 | 1 1 | 8 | | 0.016607 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.507049 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.366037 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.745768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.009520 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= 1.007854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686272 18.674423 2 1.007875 27.425661 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -193.153311192566207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3019 % Double Excitation Contribution (+/-): 0.1547 % / 0.5434 % ||T1||/||T2|| : 11.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.995168 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.021047 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020617 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027710 | | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.019065 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020276 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027145 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3698 % Double Excitation Contribution (+/-): 0.1732 % / 0.4571 % ||T1||/||T2|| : 12.5567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.989964 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.018602 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022293 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025517 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015877 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686072 18.668960 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686071 18.668955 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 -193.475114257076399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3117 % Double Excitation Contribution (+/-): 0.1523 % / 0.5360 % ||T1||/||T2|| : 12.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.995216 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.020656 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020157 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027143 | | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.018976 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020171 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027051 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016593 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.436704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6116092801 16.6427351077 2 0.6148787402 16.7317016430 3 1.2467416334 33.9255655977 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -193.549576452132641 @@ 8 2 -193.546306992022096 @@ 8 3 -192.914444098826721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5354 % Double Excitation Contribution : 1.4646 % ||T1||/||T2|| : 8.2024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701719 | | 3 6 | 1 1 | 10 | | 0.701719 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037395 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.030388 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.030388 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037395 | +=============================================================================+ 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 : 16.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5995 % Double Excitation Contribution : 1.4005 % ||T1||/||T2|| : 8.3907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.701908 | | 3 6 | 1 1 | 10 | | 0.701908 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037428 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027630 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.027630 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.037428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9256 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 | 12 | | -0.001336 | | 2 7 | 2 1 | 13 | | 0.000507 | | 3 6 | 1 1 | 10 | | 0.001336 | | 3 6 | 2 1 | 11 | | -0.000507 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.704758 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.704758 | +=============================================================================+ 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= 1.246742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611566 16.641547 2 0.614835 16.730507 3 1.255795 34.171909 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= 1.255795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611565 16.641531 2 0.614837 16.730574 3 1.255386 34.160797 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= 1.255386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611565 16.641528 2 0.614837 16.730571 3 1.255405 34.161298 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 -192.905781092359206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6415 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 | 12 | | 0.701730 | | 3 6 | 1 1 | 10 | | 0.701730 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037345 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.030336 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.030336 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6020 % Double Excitation Contribution : 1.3980 % ||T1||/||T2|| : 8.3983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.701917 | | 3 6 | 1 1 | 10 | | 0.701917 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037384 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027588 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.027588 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.037384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1613 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 | 12 | | -0.001350 | | 2 7 | 2 1 | 13 | | 0.000503 | | 3 6 | 1 1 | 10 | | 0.001350 | | 3 6 | 2 1 | 11 | | -0.000503 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.704705 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.704705 | +=============================================================================+ 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= 0.614837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611445 16.638255 2 0.614714 16.727228 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= 0.614714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611445 16.638255 2 0.614714 16.727227 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 -193.546471423278774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6383 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 7 | 1 1 | 12 | | 0.701764 | | 3 6 | 1 1 | 10 | | 0.701764 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037187 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.030174 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.030174 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037187 | +=============================================================================+ 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 : 16.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6102 % Double Excitation Contribution : 1.3898 % ||T1||/||T2|| : 8.4233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.701946 | | 3 6 | 1 1 | 10 | | 0.701946 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037212 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027440 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.027440 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.037212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023578 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611444 16.638238 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 -193.549741719564935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6382 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 7 | 1 1 | 12 | | 0.701764 | | 3 6 | 1 1 | 10 | | 0.701764 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037187 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.030174 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.030174 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037187 | +=============================================================================+ 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: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.404442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5837398359 15.8843689524 2 0.6171935096 16.7946897221 3 1.2229959846 33.2794136237 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -193.577445896387871 @@ 8 2 -193.543992222634159 @@ 8 3 -192.938189747671260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6157 % Double Excitation Contribution (+/-): 0.0817 % / 0.3027 % ||T1||/||T2|| : 16.0999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705329 | | 3 6 | 1 1 | 10 | | 0.705329 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016294 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014234 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014234 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016294 | +=============================================================================+ 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 : 16.7947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5803 % Double Excitation Contribution (+/-): 0.0873 % / 0.3324 % ||T1||/||T2|| : 15.4034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705392 | | 3 6 | 1 1 | 10 | | -0.705392 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.016314 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.015564 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.015564 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199580 Printed all double excitations greater than 0.012957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0002 % Double Excitation Contribution (+/-): 99.2832 % / 0.7166 % ||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 | 12 | | 0.000900 | | 2 7 | 2 1 | 13 | | 0.000627 | | 3 6 | 1 1 | 10 | | -0.000900 | | 3 6 | 2 1 | 11 | | -0.000627 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.993514 | +=============================================================================+ 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= 1.222996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583680 15.882751 2 0.617142 16.793297 3 1.231105 33.500062 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= 1.231105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583684 15.882853 2 0.617146 16.793394 3 1.230761 33.490701 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= 1.230761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583684 15.882848 2 0.617146 16.793390 3 1.230775 33.491099 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -192.930410462766815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6164 % Double Excitation Contribution (+/-): 0.0815 % / 0.3021 % ||T1||/||T2|| : 16.1145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705331 | | 3 6 | 1 1 | 10 | | 0.705331 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016277 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014217 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014217 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199616 Printed all double excitations greater than 0.012387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5812 % Double Excitation Contribution (+/-): 0.0872 % / 0.3317 % ||T1||/||T2|| : 15.4193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705395 | | 3 6 | 1 1 | 10 | | -0.705395 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.016295 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.015540 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.015540 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199581 Printed all double excitations greater than 0.012944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0002 % Double Excitation Contribution (+/-): 99.2670 % / 0.7328 % ||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 | 12 | | 0.000874 | | 2 7 | 2 1 | 13 | | 0.000630 | | 3 6 | 1 1 | 10 | | -0.000874 | | 3 6 | 2 1 | 11 | | -0.000630 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.993364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 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= 0.617146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583520 15.878390 2 0.617003 16.789504 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= 0.617003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583520 15.878388 2 0.617003 16.789502 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 -193.544182854688103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6185 % Double Excitation Contribution (+/-): 0.0811 % / 0.3004 % ||T1||/||T2|| : 16.1602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705339 | | 3 6 | 1 1 | 10 | | 0.705339 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016206 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014144 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014144 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.012352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5839 % Double Excitation Contribution (+/-): 0.0867 % / 0.3294 % ||T1||/||T2|| : 15.4698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705405 | | 3 6 | 1 1 | 10 | | -0.705405 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.016220 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.015454 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.015454 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016220 | +=============================================================================+ 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= 0.583520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583509 15.878079 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 -193.577677051397160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6185 % Double Excitation Contribution (+/-): 0.0811 % / 0.3004 % ||T1||/||T2|| : 16.1602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705339 | | 3 6 | 1 1 | 10 | | 0.705339 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016206 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014144 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014144 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.012352 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -193.8263702746 Total MP2 energy: -194.1521404780 Total CC2 energy: -194.1531384984 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2073423 | 32.85345 | 264981.002 | 99.26 | | ^1Ag | 2 | 1.3942737 | 37.94012 | 306007.700 | 98.62 | | ^1Ag | 3 | 1.6068916 | 43.72574 | 352671.938 | 96.96 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0955635 | 29.81180 | 240448.391 | 99.79 | | ^3Ag | 2 | 1.1541413 | 31.40578 | 253304.731 | 99.74 | | ^3Ag | 3 | 1.4837565 | 40.37507 | 325646.906 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5495119 | 14.95298 | 120603.921 | 98.09 | | ^1B3u | 2 | 1.6534846 | 44.99360 | 362897.916 | 98.04 | | ^1B3u | 3 | 2.1642551 | 58.89238 | 474999.080 | 94.24 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5178543 | 14.09153 | 113655.887 | 99.38 | | ^3B3u | 2 | 1.6153075 | 43.95475 | 354519.011 | 99.42 | | ^3B3u | 3 | 2.1423872 | 58.29732 | 470199.645 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5495119 | 14.95298 | 120603.925 | 98.09 | | ^1B2u | 2 | 1.6534845 | 44.99360 | 362897.892 | 98.04 | | ^1B2u | 3 | 2.1642556 | 58.89239 | 474999.189 | 94.25 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5178543 | 14.09153 | 113655.871 | 99.38 | | ^3B2u | 2 | 1.6153075 | 43.95475 | 354519.021 | 99.42 | | ^3B2u | 3 | 2.1423856 | 58.29728 | 470199.290 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1934579 | 32.47564 | 261933.720 | 99.19 | | ^1B1g | 2 | 1.2073423 | 32.85345 | 264980.996 | 99.14 | | ^1B1g | 3 | 1.9434098 | 52.88287 | 426529.143 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1541413 | 31.40578 | 253304.731 | 99.74 | | ^3B1g | 2 | 1.1937908 | 32.48470 | 262006.803 | 99.70 | | ^3B1g | 3 | 1.9434088 | 52.88284 | 426528.922 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6133045 | 16.68886 | 134604.774 | 98.97 | | ^1B1u | 2 | 0.6788122 | 18.47142 | 148982.046 | 98.88 | | ^1B1u | 3 | 1.5575099 | 42.38200 | 341833.906 | 97.18 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5443088 | 14.81140 | 119461.972 | 99.71 | | ^3B1u | 2 | 0.5846844 | 15.91007 | 128323.393 | 99.68 | | ^3B1u | 3 | 1.4865687 | 40.45159 | 326264.121 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7013719 | 19.08530 | 153933.349 | 98.42 | | ^1B2g | 2 | 1.0575240 | 28.77669 | 232099.686 | 98.79 | | ^1B2g | 3 | 1.6224498 | 44.14911 | 356086.570 | 97.57 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6865165 | 18.68107 | 150672.962 | 99.52 | | ^3B2g | 2 | 1.0101598 | 27.48785 | 221704.449 | 99.61 | | ^3B2g | 3 | 1.6068531 | 43.72470 | 352663.478 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7013718 | 19.08530 | 153933.315 | 98.42 | | ^1B3g | 2 | 1.0575241 | 28.77669 | 232099.705 | 98.79 | | ^1B3g | 3 | 1.6224496 | 44.14910 | 356086.529 | 97.57 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6865165 | 18.68107 | 150672.964 | 99.52 | | ^3B3g | 2 | 1.0101600 | 27.48785 | 221704.493 | 99.61 | | ^3B3g | 3 | 1.6068540 | 43.72472 | 352663.683 | 99.34 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6133047 | 16.68887 | 134604.817 | 98.97 | | ^1Au | 2 | 0.6167543 | 16.78274 | 135361.916 | 99.00 | | ^1Au | 3 | 2.1441486 | 58.34525 | 470586.226 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5846844 | 15.91007 | 128323.393 | 99.68 | | ^3Au | 2 | 0.6185390 | 16.83130 | 135753.618 | 99.66 | | ^3Au | 3 | 2.1441482 | 58.34524 | 470586.121 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.9457962060 2 ^1Ag -192.7588648149 3 ^1Ag -192.5462468984 1 ^3Ag -193.0575750081 2 ^3Ag -192.9989972114 3 ^3Ag -192.6693820065 1 ^1B3u -193.6036265950 2 ^1B3u -192.4996539151 3 ^1B3u -191.9888834229 1 ^3B3u -193.6352841689 2 ^3B3u -192.5378310169 3 ^3B3u -192.0107512603 1 ^1B2u -193.6036265794 2 ^1B2u -192.4996540235 3 ^1B2u -191.9888829274 1 ^3B2u -193.6352842416 2 ^3B2u -192.5378309710 3 ^3B2u -192.0107528783 1 ^1B1g -192.9596806435 2 ^1B1g -192.9457962358 3 ^1B1g -192.2097287083 1 ^3B1g -192.9989972114 2 ^3B1g -192.9593476544 3 ^3B1g -192.2097297185 1 ^1B1u -193.5398340141 2 ^1B1u -193.4743263421 3 ^1B1u -192.5956286074 1 ^3B1u -193.6088296975 2 ^3B1u -193.5684540948 3 ^3B1u -192.6665697682 1 ^1B2g -193.4517665495 2 ^1B2g -193.0956145049 3 ^1B2g -192.5306886903 1 ^3B2g -193.4666219653 2 ^3B2g -193.1429786902 3 ^3B2g -192.5462854467 1 ^1B3g -193.4517667006 2 ^1B3g -193.0956144226 3 ^1B3g -192.5306888764 1 ^3B3g -193.4666219541 2 ^3B3g -193.1429784938 3 ^3B3g -192.5462845125 1 ^1Au -193.5398338205 2 ^1Au -193.5363842211 3 ^1Au -192.0089898666 1 ^3Au -193.5684540948 2 ^3Au -193.5345994963 3 ^3Au -192.0089903461 Total SCF energy: -193.8263702746 Total RSTAR energy: -194.1531384984 Total CCSD energy: -194.1578786150 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2023393 | 32.71732 | 263882.965 | 98.08 | | ^1Ag | 2 | 1.2901866 | 35.10776 | 283163.226 | 1.80 | | ^1Ag | 3 | 1.3821751 | 37.61090 | 303352.373 | 80.41 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0921886 | 29.71996 | 239707.679 | 99.73 | | ^3Ag | 2 | 1.1508714 | 31.31680 | 252587.082 | 99.56 | | ^3Ag | 3 | 1.3141778 | 35.76060 | 288428.691 | 0.25 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5507210 | 14.98588 | 120869.293 | 97.75 | | ^1B3u | 2 | 1.4461659 | 39.35218 | 317396.722 | 0.04 | | ^1B3u | 3 | 1.4961880 | 40.71335 | 328375.308 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5190957 | 14.12531 | 113928.340 | 99.36 | | ^3B3u | 2 | 1.4192602 | 38.62003 | 311491.598 | 0.11 | | ^3B3u | 3 | 1.4392753 | 39.16467 | 315884.406 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5507210 | 14.98588 | 120869.298 | 97.75 | | ^1B2u | 2 | 1.4461659 | 39.35218 | 317396.728 | 0.04 | | ^1B2u | 3 | 1.5373247 | 41.83273 | 337403.775 | 0.49 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5190957 | 14.12531 | 113928.340 | 99.36 | | ^3B2u | 2 | 1.4192602 | 38.62003 | 311491.598 | 0.11 | | ^3B2u | 3 | 1.4392753 | 39.16467 | 315884.405 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1898455 | 32.37734 | 261140.896 | 98.12 | | ^1B1g | 2 | 1.2023387 | 32.71730 | 263882.840 | 96.97 | | ^1B1g | 3 | 1.3785386 | 37.51194 | 302554.256 | 0.14 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1508714 | 31.31680 | 252587.082 | 99.56 | | ^3B1g | 2 | 1.1886328 | 32.34434 | 260874.743 | 99.30 | | ^3B1g | 3 | 1.3141778 | 35.76060 | 288428.691 | 0.25 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6108848 | 16.62302 | 134073.722 | 98.62 | | ^1B1u | 2 | 0.6750057 | 18.36784 | 148146.626 | 98.53 | | ^1B1u | 3 | 1.5572777 | 42.37568 | 341782.936 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5414478 | 14.73354 | 118834.055 | 99.68 | | ^3B1u | 2 | 0.5826354 | 15.85432 | 127873.683 | 99.64 | | ^3B1u | 3 | 1.4450514 | 39.32185 | 317152.131 | 14.13 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6977050 | 18.98552 | 153128.537 | 97.76 | | ^1B2g | 2 | 1.0550993 | 28.71071 | 231567.533 | 98.20 | | ^1B2g | 3 | 1.3046518 | 35.50138 | 286337.963 | 0.31 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6838270 | 18.60788 | 150082.673 | 99.42 | | ^3B2g | 2 | 1.0077724 | 27.42288 | 221180.480 | 99.50 | | ^3B2g | 3 | 1.2767450 | 34.74200 | 280213.129 | 0.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6977050 | 18.98552 | 153128.537 | 97.76 | | ^1B3g | 2 | 1.0550993 | 28.71071 | 231567.533 | 98.20 | | ^1B3g | 3 | 1.3046518 | 35.50138 | 286337.963 | 0.31 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6838270 | 18.60788 | 150082.673 | 99.42 | | ^3B3g | 2 | 1.0077724 | 27.42288 | 221180.479 | 99.50 | | ^3B3g | 3 | 1.2767450 | 34.74200 | 280213.129 | 0.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6108848 | 16.62302 | 134073.722 | 98.62 | | ^1Au | 2 | 0.6140906 | 16.71026 | 134777.311 | 98.68 | | ^1Au | 3 | 1.4367042 | 39.09471 | 315320.120 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5826354 | 15.85432 | 127873.683 | 99.64 | | ^3Au | 2 | 0.6162233 | 16.76829 | 135245.372 | 99.61 | | ^3Au | 3 | 1.4044419 | 38.21681 | 308239.360 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.9555393466 2 ^1Ag -192.8676920136 3 ^1Ag -192.7757034902 1 ^3Ag -193.0656900587 2 ^3Ag -193.0070071786 3 ^3Ag -192.8437007909 1 ^1B3u -193.6071575891 2 ^1B3u -192.7117127291 3 ^1B3u -192.6616906078 1 ^3B3u -193.6387828972 2 ^3B3u -192.7386184510 3 ^3B3u -192.7186033483 1 ^1B2u -193.6071575671 2 ^1B2u -192.7117127000 3 ^1B2u -192.6205538860 1 ^3B2u -193.6387828978 2 ^3B2u -192.7386184530 3 ^3B2u -192.7186033492 1 ^1B1g -192.9680331326 2 ^1B1g -192.9555399177 3 ^1B1g -192.7793399778 1 ^3B1g -193.0070071786 2 ^3B1g -192.9692458158 3 ^3B1g -192.8437007909 1 ^1B1u -193.5469937839 2 ^1B1u -193.4828729150 3 ^1B1u -192.6006009601 1 ^3B1u -193.6164308165 2 ^3B1u -193.5752432410 3 ^3B1u -192.7128271684 1 ^1B2g -193.4601736552 2 ^1B2g -193.1027792900 3 ^1B2g -192.8532268465 1 ^3B2g -193.4740516366 2 ^3B2g -193.1501061896 3 ^3B2g -192.8811336463 1 ^1B3g -193.4601736552 2 ^1B3g -193.1027792899 3 ^1B3g -192.8532268481 1 ^3B3g -193.4740516368 2 ^3B3g -193.1501061898 3 ^3B3g -192.8811336463 1 ^1Au -193.5469937840 2 ^1Au -193.5437879945 3 ^1Au -192.7211744227 1 ^3Au -193.5752432410 2 ^3Au -193.5416553541 3 ^3Au -192.7534367394 Total SCF energy: -193.8263702746 Total RSTAR energy: -194.1578786150 Total CC3 energy: -194.1611857323 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.1881398 | 32.33093 | 260766.552 | 0.36 | | ^1Ag | 2 | 1.1960823 | 32.54705 | 262509.719 | 69.77 | | ^1Ag | 3 | 1.1995854 | 32.64238 | 263278.555 | 39.68 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0916156 | 29.70437 | 239581.921 | 99.65 | | ^3Ag | 2 | 1.1486734 | 31.25699 | 252104.669 | 99.15 | | ^3Ag | 3 | 1.2069431 | 32.84259 | 264893.380 | 2.11 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5549043 | 15.09971 | 121787.413 | 97.47 | | ^1B3u | 2 | 1.3203096 | 35.92745 | 289774.470 | 0.02 | | ^1B3u | 3 | 1.3698299 | 37.27497 | 300642.902 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5236539 | 14.24935 | 114928.746 | 99.27 | | ^3B3u | 2 | 1.2969388 | 35.29150 | 284645.170 | 0.04 | | ^3B3u | 3 | 1.3099693 | 35.64608 | 287505.018 | 0.03 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5549043 | 15.09971 | 121787.413 | 97.47 | | ^1B2u | 2 | 1.3203097 | 35.92746 | 289774.487 | 0.02 | | ^1B2u | 3 | 1.3698294 | 37.27495 | 300642.797 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5236539 | 14.24935 | 114928.746 | 99.27 | | ^3B2u | 2 | 1.2969388 | 35.29150 | 284645.170 | 0.04 | | ^3B2u | 3 | 1.3099693 | 35.64608 | 287505.018 | 0.03 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1870264 | 32.30063 | 260522.189 | 96.28 | | ^1B1g | 2 | 1.1961055 | 32.54769 | 262514.805 | 54.25 | | ^1B1g | 3 | 1.1995819 | 32.64228 | 263277.789 | 25.31 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1486595 | 31.25661 | 252101.612 | 99.14 | | ^3B1g | 2 | 1.1503283 | 31.30203 | 252467.884 | 0.92 | | ^3B1g | 3 | 1.1845895 | 32.23432 | 259987.334 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6114455 | 16.63828 | 134196.769 | 98.55 | | ^1B1u | 2 | 0.6748078 | 18.36245 | 148103.188 | 98.45 | | ^1B1u | 3 | 1.4907284 | 40.56478 | 327177.055 | 0.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5427022 | 14.76768 | 119109.364 | 99.66 | | ^3B1u | 2 | 0.5835127 | 15.87819 | 128066.241 | 99.62 | | ^3B1u | 3 | 1.2927767 | 35.17824 | 283731.676 | 1.70 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6994750 | 19.03368 | 153517.021 | 97.37 | | ^1B2g | 2 | 1.0547638 | 28.70158 | 231493.887 | 97.47 | | ^1B2g | 3 | 1.1644807 | 31.68713 | 255573.972 | 0.44 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6860715 | 18.66895 | 150575.283 | 99.31 | | ^3B2g | 2 | 1.0078745 | 27.42566 | 221202.891 | 99.37 | | ^3B2g | 3 | 1.1384985 | 30.98012 | 249871.536 | 0.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6994750 | 19.03368 | 153517.021 | 97.37 | | ^1B3g | 2 | 1.0547638 | 28.70158 | 231493.887 | 97.47 | | ^1B3g | 3 | 1.1644807 | 31.68713 | 255573.972 | 0.44 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6860715 | 18.66895 | 150575.283 | 99.31 | | ^3B3g | 2 | 1.0078745 | 27.42566 | 221202.891 | 99.37 | | ^3B3g | 3 | 1.1384985 | 30.98012 | 249871.536 | 0.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6114440 | 16.63824 | 134196.448 | 98.55 | | ^1Au | 2 | 0.6147143 | 16.72723 | 134914.195 | 98.61 | | ^1Au | 3 | 1.2554046 | 34.16130 | 275529.468 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5835087 | 15.87808 | 128065.351 | 99.62 | | ^3Au | 2 | 0.6170029 | 16.78950 | 135416.478 | 99.58 | | ^3Au | 3 | 1.2307753 | 33.49110 | 270123.946 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.9730458860 2 ^1Ag -192.9651034352 3 ^1Ag -192.9616003618 1 ^3Ag -193.0695701710 2 ^3Ag -193.0125123292 3 ^3Ag -192.9542426765 1 ^1B3u -193.6062814455 2 ^1B3u -192.8408760870 3 ^1B3u -192.7913558661 1 ^3B3u -193.6375318292 2 ^3B3u -192.8642468964 3 ^3B3u -192.8512164703 1 ^1B2u -193.6062814437 2 ^1B2u -192.8408760077 3 ^1B2u -192.7913563443 1 ^3B2u -193.6375318292 2 ^3B2u -192.8642468963 3 ^3B2u -192.8512164708 1 ^1B1g -192.9741592856 2 ^1B1g -192.9650802602 3 ^1B1g -192.9616038492 1 ^3B1g -193.0125262615 2 ^3B1g -193.0108574020 3 ^3B1g -192.9765962643 1 ^1B1u -193.5497402575 2 ^1B1u -193.4863779505 3 ^1B1u -192.6704573689 1 ^3B1u -193.6184835326 2 ^3B1u -193.5776729993 3 ^3B1u -192.8684090812 1 ^1B2g -193.4617107127 2 ^1B2g -193.1064219636 3 ^1B2g -192.9967050243 1 ^3B2g -193.4751142571 2 ^3B2g -193.1533111926 3 ^3B2g -193.0226872341 1 ^1B3g -193.4617107127 2 ^1B3g -193.1064219637 3 ^1B3g -192.9967050229 1 ^3B3g -193.4751142571 2 ^3B3g -193.1533111926 3 ^3B3g -193.0226872341 1 ^1Au -193.5497417196 2 ^1Au -193.5464714233 3 ^1Au -192.9057810924 1 ^3Au -193.5776770514 2 ^3Au -193.5441828547 3 ^3Au -192.9304104628 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2198.396 398.617 Date and time (Linux) : Wed Oct 9 09:43:32 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 36 minutes 39 seconds Total wall time used in DALTON: 6 minutes 39 seconds Date and time (Linux) : Wed Oct 9 09:43:32 2019 Host name : nazare079.cluster